<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273818</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</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="0.2602"
                        y3="-1.73481"
                        z3="0.06714"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.06032"
                        y3="2.86567"
                        z3="-0.07582"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.60759"
                        y3="-2.85644"
                        z3="-0.29407"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.92252"
                        y3="1.72522"
                        z3="-0.20138"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.47173"
                        y3="0.33962"
                        z3="-0.23157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.04578"
                        y3="0.37093"
                        z3="-0.21336"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.19145"
                        y3="-0.48833"
                        z3="-0.63994"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.99269"
                        y3="-0.08334"
                        z3="1.15665"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.57017"
                        y3="0.21191"
                        z3="-1.3062"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.54748"
                        y3="-0.01964"
                        z3="1.19016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.17201"
                        y3="0.26539"
                        z3="-1.25503"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.47369"
                        y3="1.80642"
                        z3="-0.1504"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.28598"
                        y3="0.63982"
                        z3="1.54107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.86531"
                        y3="0.92948"
                        z3="-0.90539"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.79689"
                        y3="0.7691"
                        z3="1.59512"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.42026"
                        y3="1.04979"
                        z3="-0.82932"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.3670"
                        y3="0.4631"
                        z3="0.4671"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.91396"
                        y3="0.61104"
                        z3="0.55506"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.19511"
                        y3="-2.89519"
                        z3="-0.6710"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.3856"
                        y3="-3.49514"
                        z3="0.0833"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.17696"
                        y3="-0.67535"
                        z3="-1.73381"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.15344"
                        y3="-1.18285"
                        z3="1.15022"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.20887"
                        y3="0.09212"
                        z3="1.92091"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.21021"
                        y3="0.6100"
                        z3="-2.27418"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.77918"
                        y3="-0.8645"
                        z3="-1.46809"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.76742"
                        y3="-1.11037"
                        z3="1.19747"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.73717"
                        y3="0.12023"
                        z3="1.93383"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.82392"
                        y3="0.63133"
                        z3="-2.23923"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.43614"
                        y3="-0.8072"
                        z3="-1.39444"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.53451"
                        y3="2.52223"
                        z3="-0.10255"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.65211"
                        y3="0.25325"
                        z3="2.51158"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.08542"
                        y3="1.71642"
                        z3="1.70304"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.70525"
                        y3="2.02477"
                        z3="-0.89646"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.64185"
                        y3="0.74611"
                        z3="-1.67276"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.54074"
                        y3="1.84631"
                        z3="1.69568"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.14674"
                        y3="0.43915"
                        z3="2.58976"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.21949"
                        y3="0.92336"
                        z3="-1.58129"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.17785"
                        y3="2.13648"
                        z3="-0.80587"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.27593"
                        y3="1.02696"
                        z3="0.74859"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.67127"
                        y3="-0.60014"
                        z3="0.4140"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.2688"
                        y3="-0.4364"
                        z3="0.52433"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.79022"
                        y3="1.21902"
                        z3="0.85014"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.45981"
                        y3="-2.6418"
                        z3="-1.71124"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.67812"
                        y3="-3.57381"
                        z3="-0.66104"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.24614"
                        y3="-3.41708"
                        z3="1.17784"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.55658"
                        y3="-4.55205"
                        z3="-0.19849"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.59427"
                        y3="-1.9008"
                        z3="0.00375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <formula concise="C16H27NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H27NO3/c18-11-12-20-13-15(7-3-1-4-8-15)14(19)17-16(13)9-5-2-6-10-16/h13,17-18H,1-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,10,11,8,9,20,19,7,12,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,19.1/rA:47OO1ONCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s5;s5;s6;s6;s2s4s6;s8;s9;s10;s11;s13s14;s15s16;s1;s3s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;/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-27638.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=000273818.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">000273818</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">7 19 12 20 47 5 12 30 7 8 9 7 10 11 12 21 13 22 23 14 24 25 15 26 27 16 28 29 17 31 32 17 33 34 18 35 36 18 37 38 39 40 41 42 20 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4347 1.4487 1.2131 1.4295 1.0011 1.4908 1.3995 1.0097 1.5784 1.5419 1.542 1.5656 1.5408 1.5377 1.5466 1.1098 1.5308 1.1112 1.1087 1.5339 1.1068 1.1084 1.532 1.1127 1.1087 1.5345 1.1062 1.1134 1.534 1.107 1.107 1.5339 1.107 1.107 1.5345 1.1118 1.1048 1.5339 1.1046 1.1136 1.106 1.1072 1.1063 1.1066 1.5317 1.1029 1.106 1.1062 1.1071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">7 20 5 5 12 4 4 4 7 7 8 7 7 7 10 10 11 1 1 1 5 5 6 5 5 5 13 13 22 5 5 5 14 14 24 6 6 6 15 15 26 6 6 6 16 16 28 2 2 4 8 8 8 17 17 31 9 9 9 17 17 33 10 10 10 18 18 35 11 11 11 18 18 37 13 13 13 14 14 39 15 15 15 16 16 41 1 1 1 20 20 43 3 3 3 19 19 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">19 47 12 30 30 7 8 9 8 9 9 10 11 12 11 12 12 5 6 21 6 21 21 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 4 6 6 17 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 18 37 38 37 38 38 14 39 40 39 40 40 16 41 42 41 42 42 20 43 44 43 44 44 19 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">115.4503 109.6708 114.9738 120.8195 123.7327 101.1836 111.1741 110.7032 111.2905 110.7356 111.3491 111.4929 110.8882 103.1908 111.172 108.5809 111.2356 106.8189 112.36 109.8749 106.4159 110.731 110.5319 112.4549 108.3665 109.776 110.2833 110.4511 105.2391 112.372 110.3672 108.4538 109.5643 109.4662 106.4322 112.0745 108.5918 109.9397 109.9821 110.719 105.2916 111.8863 110.4577 108.9462 109.4936 109.5247 106.3749 122.3661 129.3505 108.2826 111.4155 109.5503 110.0661 109.9068 110.0066 105.7388 111.5747 110.0525 109.4906 109.9327 109.9046 105.7184 111.1924 109.562 110.027 109.1978 110.4222 106.3133 111.4691 109.9498 109.122 110.4129 109.2793 106.47 111.1566 110.0113 109.7462 109.9678 109.8128 106.0168 110.3631 110.4771 109.8241 110.4248 109.7783 105.8789 107.8844 111.8386 103.8128 111.5878 111.6473 109.814 111.0623 109.721 103.1399 111.2017 111.6306 109.7972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="160">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="160">19 19 19 7 7 7 47 47 47 12 12 12 30 30 30 5 5 30 30 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 10 10 11 11 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 1 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="160">1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="160">7 7 7 19 19 19 20 20 20 5 5 5 5 5 5 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="160">5 6 21 20 43 44 19 45 46 7 8 9 7 8 9 2 6 2 6 1 6 21 1 6 21 1 6 21 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 1 5 21 1 5 21 1 5 21 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 2 4 2 4 2 4 17 31 32 17 31 32 17 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 16 41 42 16 41 42 16 41 42 15 41 42 15 41 42 15 41 42 3 45 46 3 45 46 3 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="160">-142.1588 101.5085 -21.9936 -118.7846 4.2958 122.6277 -65.9067 57.4425 174.3884 16.8199 -101.4422 134.2421 -170.7927 70.9451 -53.3705 177.4577 -2.8419 5.3203 -174.9793 -143.9328 -23.7095 96.4531 -25.755 94.4683 -145.3691 98.6686 -141.108 -20.9455 -71.6804 166.1484 51.7118 176.3459 54.1747 -60.2619 52.269 -69.9022 175.6611 72.259 -50.3616 -166.5922 -176.3469 61.0325 -55.1982 -51.9567 -174.5772 69.1921 22.8576 -93.7169 145.9919 -101.596 141.8295 21.5383 139.2187 22.6442 -97.647 -177.4123 -55.7119 58.9982 -53.1182 68.5821 -176.7077 69.5643 -168.7353 -54.0252 177.4791 -60.266 56.2337 52.8434 175.0984 -68.402 -68.2949 53.9601 170.4597 166.9489 -12.7239 -74.6397 105.6875 48.0043 -131.6684 -54.4616 -176.2912 67.8495 66.618 -55.2116 -171.0709 -177.476 60.6944 -55.1649 54.0083 -68.3078 175.8997 177.0806 54.7645 -61.028 -66.5584 171.1255 55.3331 55.4416 -65.3593 178.102 -65.4586 173.7406 57.2018 178.5927 57.7918 -58.7469 -55.2311 -178.0148 65.5572 -178.0355 59.1808 -57.2472 65.6794 -57.1043 -173.5323 55.7077 177.7567 -65.9653 177.3305 -60.6204 55.6575 -66.6377 55.4113 171.6893 -55.527 -177.6012 66.1073 66.858 -55.2163 -171.5078 -177.1791 60.7466 -55.5449 -56.7249 65.6835 -177.8882 64.29 -173.3016 -56.8733 -179.1571 -56.7487 59.6796 56.7114 -65.7277 177.9019 179.2294 56.7903 -59.5801 -63.9847 173.5761 57.2058 85.7977 -36.6982 -159.6973 -37.4356 -159.9315 77.0694 -160.7504 76.7537 -46.2454</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="160">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">282</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15225 NPrTT= 75967 LenC2= 14039 LenP2D= 45236.</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= 254 RedAO= T EigKep= 1.11D-03 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 16 out of a maximum of 282</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="135">0.00264 0.00427 0.00467 0.00479 0.00490 0.00506 0.00507 0.00586 0.00593 0.00637 0.00743 0.00965 0.01301 0.01760 0.01821 0.01962 0.02084 0.02147 0.03597 0.03668 0.03798 0.03831 0.04007 0.04154 0.04194 0.04226 0.04363 0.04738 0.04762 0.04809 0.04834 0.04881 0.04986 0.05046 0.05167 0.05419 0.05439 0.05478 0.05754 0.05796 0.05827 0.05975 0.06181 0.06209 0.06300 0.06452 0.06819 0.07774 0.07942 0.07955 0.08030 0.08056 0.08079 0.08125 0.08146 0.08164 0.08267 0.08323 0.08367 0.08488 0.08527 0.09900 0.10698 0.11089 0.11220 0.11817 0.11989 0.12045 0.12161 0.12242 0.12419 0.13040 0.13658 0.15000 0.15589 0.15883 0.16087 0.16272 0.16622 0.17393 0.20514 0.20735 0.22176 0.23564 0.24807 0.25413 0.26134 0.26881 0.27030 0.27275 0.27508 0.27670 0.27863 0.27891 0.28737 0.28809 0.28874 0.28929 0.29052 0.29201 0.30206 0.31627 0.32018 0.32236 0.32363 0.32458 0.32489 0.32593 0.32619 0.32753 0.32779 0.32896 0.32915 0.32916 0.32921 0.32923 0.32938 0.32944 0.32963 0.32985 0.33015 0.33032 0.33043 0.33159 0.33162 0.33296 0.33363 0.35438 0.39030 0.40919 0.42033 0.43441 0.45988 0.47851 0.86951</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.81420072D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00085712 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="307">2.76005 2.78795 2.39075 2.76659 1.87665 2.80534 2.62031 1.93060 2.98668 2.93954 2.94009 2.95707 2.95722 2.94426 2.92651 2.10618 2.92377 2.09252 2.08640 2.92532 2.09273 2.09516 2.92202 2.09228 2.09042 2.92085 2.09451 2.10043 2.92274 2.09129 2.09729 2.92337 2.09833 2.09132 2.92113 2.09096 2.09312 2.92118 2.09310 2.08848 2.09141 2.09732 2.09969 2.09167 2.89105 2.09876 2.09880 2.09848 2.08444 2.01737 1.85898 2.03631 2.14563 2.10066 1.74072 1.94809 1.92566 1.98008 1.94883 1.91497 1.97182 1.92248 1.77996 1.91375 1.91246 1.96105 2.00236 1.93228 1.89297 1.87923 1.86955 1.88324 1.95541 1.89461 1.91412 1.91101 1.92768 1.85817 1.97142 1.90290 1.89215 1.92612 1.89899 1.86919 1.96955 1.87505 1.92335 1.91395 1.91971 1.85840 1.99091 1.90929 1.87008 1.91658 1.90719 1.86519 2.16918 2.22653 1.88740 1.94755 1.91031 1.91371 1.92426 1.91140 1.85430 1.94350 1.91803 1.91208 1.90925 1.92811 1.85064 1.94223 1.91515 1.90063 1.90377 1.92657 1.87424 1.94353 1.90625 1.90059 1.92711 1.90497 1.88011 1.93674 1.92639 1.90535 1.92371 1.90551 1.86455 1.92713 1.91032 1.92315 1.91478 1.92104 1.86645 1.84408 1.91154 1.93816 1.92779 1.93483 1.90684 1.93816 1.93832 1.84993 1.90984 1.92473 1.90197 -1.45431 2.69780 0.63471 -2.79524 -0.71870 1.38884 -0.88853 1.24090 -2.97902 0.24453 -1.85252 2.29665 -2.93367 1.25246 -0.88156 3.13652 0.00733 0.03054 -3.09865 -2.55529 -0.39570 1.62589 -0.48171 1.67788 -2.58372 1.69317 -2.43042 -0.40883 -1.19113 2.97958 0.95599 -3.14112 1.02959 -0.99401 0.94901 -1.16347 3.09613 1.21194 -0.93610 -2.96535 3.13093 0.98289 -1.04636 -0.94144 -3.08948 1.16446 0.55918 -1.64242 2.62820 -1.58757 2.49401 0.48144 2.61027 0.40866 -1.60390 -3.05558 -0.94380 1.07407 -0.90398 1.20780 -3.05752 1.25602 -2.91538 -0.89751 3.06952 -1.05954 0.95635 0.88913 3.04325 -1.22404 -1.24213 0.91199 2.92789 2.89449 -0.26004 -1.29543 1.83322 0.83655 -2.31798 -0.98082 -3.11556 1.14002 1.12217 -1.01258 -3.04019 -3.12025 1.02819 -0.99941 0.95423 -1.16414 3.09237 3.08933 0.97096 -1.05572 -1.14776 3.01706 0.99038 0.98179 -1.12693 3.10937 -1.10771 3.06676 1.01987 3.13734 1.02863 -1.01827 -0.94213 -3.07502 1.15929 -3.09230 1.05799 -0.99089 1.15029 -0.98260 -3.03148 0.96774 3.10560 -1.13319 3.09445 -1.05087 0.99353 -1.15443 0.98343 3.02783 -0.94893 -3.08834 1.15190 1.17455 -0.96486 -3.00780 -3.07781 1.06596 -0.97698 -0.99719 1.11240 -3.12300 1.11819 -3.05540 -1.00762 -3.10964 -1.00005 1.04773 0.97124 -1.13569 3.09829 3.09204 0.98511 -1.06410 -1.12760 3.04866 0.99946 1.07540 -1.07053 3.12073 -0.99033 -3.13626 1.05500 -3.10650 1.03076 -1.06117</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">0.000099 0.000017 0.005175 0.000857</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">-2.648304e-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">7 19 12 20 47 5 12 30 7 8 9 7 10 11 12 21 13 22 23 14 24 25 15 26 27 16 28 29 17 31 32 17 33 34 18 35 36 18 37 38 39 40 41 42 20 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4605 1.4752 1.2651 1.4639 0.9931 1.4845 1.3866 1.0216 1.5805 1.5556 1.5558 1.5649 1.5649 1.558 1.5487 1.1145 1.5472 1.1073 1.1041 1.548 1.1074 1.1087 1.5462 1.1072 1.1062 1.5456 1.1084 1.1115 1.5466 1.1067 1.1098 1.547 1.1104 1.1067 1.5458 1.1065 1.1076 1.5458 1.1076 1.1052 1.1067 1.1099 1.1111 1.1069 1.5299 1.1106 1.1106 1.1105 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="98">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">7 20 5 5 12 4 4 4 7 7 8 7 7 7 10 10 11 1 1 1 5 5 6 5 5 5 13 13 22 5 5 5 14 14 24 6 6 6 15 15 26 6 6 6 16 16 28 2 2 4 8 8 8 17 17 31 9 9 9 17 17 33 10 10 10 18 18 35 11 11 11 18 18 37 13 13 13 14 14 39 15 15 15 16 16 41 1 1 1 20 20 43 3 3 3 19 19 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">19 47 12 30 30 7 8 9 8 9 9 10 11 12 11 12 12 5 6 21 6 21 21 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 4 6 6 17 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 18 37 38 37 38 38 14 39 40 39 40 40 16 41 42 41 42 42 20 43 44 43 44 44 19 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">115.5956 106.5158 116.6698 122.9357 120.3605 99.7383 111.6159 110.332 113.445 111.6606 109.7231 112.9932 110.1486 101.9821 109.656 109.573 112.3424 114.7087 110.7329 108.4532 107.6765 107.1186 107.8981 112.0401 108.5486 109.6728 109.4863 110.4521 106.4665 112.9565 109.028 108.4094 110.3565 108.8088 107.0944 112.8436 107.4401 110.1978 109.6653 109.9903 106.4737 114.0683 109.3876 107.1551 109.8109 109.2765 106.8675 124.2851 127.5647 108.1454 111.5798 109.4544 109.6504 110.2523 109.5169 106.2433 111.3581 109.8951 109.5536 109.39 110.4708 106.0336 111.2827 109.7288 108.8998 109.0773 110.3842 107.3859 111.3554 109.2195 108.8968 110.4149 109.1464 107.7232 110.9665 110.3747 109.1691 110.2182 109.1777 106.832 110.4185 109.4533 110.1888 109.7083 110.0688 106.9363 105.6602 109.5329 111.0421 110.4598 110.851 109.2505 111.0567 111.0625 105.9862 109.428 110.2755 108.9687</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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="159">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">19 19 19 7 7 7 47 47 47 12 12 12 30 30 30 5 5 30 30 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 10 10 11 11 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 1 43 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="159">7 7 7 19 19 19 20 20 20 5 5 5 5 5 5 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="159">5 6 21 20 43 44 19 45 46 7 8 9 7 8 9 2 6 2 6 1 6 21 1 6 21 1 6 21 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 1 5 21 1 5 21 1 5 21 15 26 27 15 26 27 15 26 27 16 28 29 16 28 29 16 28 29 2 4 2 4 2 4 17 31 32 17 31 32 17 31 32 17 33 34 17 33 34 17 33 34 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 16 41 42 16 41 42 16 41 42 15 41 42 15 41 42 15 41 42 3 45 46 3 45 46 3 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="159">-83.3878 154.5013 36.2898 -160.2015 -41.2121 79.5388 -50.9097 71.1099 -170.6826 14.0055 -106.142 131.5852 -168.1129 71.7397 -50.5332 179.6671 0.4151 1.7275 -177.5245 -146.4134 -22.6586 93.1688 -27.6085 96.1463 -148.0263 97.0042 -139.241 -23.4136 -68.2531 170.7202 54.777 -179.9784 58.9949 -56.9483 54.3689 -66.6579 177.3989 69.4573 -53.615 -169.8782 179.4107 56.3384 -59.9248 -53.9225 -176.9948 66.742 32.0137 -94.124 150.5625 -91.0052 142.8571 27.5436 149.5353 23.3976 -91.9159 -175.0854 -54.0814 61.5314 -51.7936 69.2105 -175.1767 71.9459 -167.0501 -51.4373 175.8917 -60.6942 54.8088 50.9399 174.354 -70.143 -71.1609 52.2532 167.7562 165.8944 -14.8853 -74.1538 105.0665 47.9942 -132.7856 -56.2019 -178.5116 65.3126 64.2817 -58.0279 -174.2037 -178.7905 58.8999 -57.2759 54.6618 -66.7125 177.168 176.9935 55.6193 -60.5002 -65.7749 172.8509 56.7314 56.2519 -64.5675 178.1544 -63.4775 175.7032 58.425 179.7501 58.9307 -58.3474 -53.9733 -176.1781 66.429 -177.158 60.6373 -56.7557 65.9238 -56.2809 -173.6739 55.4566 177.9441 -64.918 177.3067 -60.2058 56.932 -66.1353 56.3522 173.4901 -54.3729 -176.9511 65.9967 67.2953 -55.2829 -172.3351 -176.3496 61.0722 -55.98 -57.1376 63.7335 -178.941 64.0635 -175.0653 -57.7399 -178.1745 -57.3033 60.0221 55.6467 -65.0723 177.5209 177.1583 56.4393 -60.9675 -64.6086 174.6724 57.2657 61.6627 -61.3035 178.8457 -56.7101 -179.6763 60.4729 -177.9525 59.0813</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.260198"
                                 y3="-1.734814"
                                 z3="0.067142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.060317"
                                 y3="2.865672"
                                 z3="-0.075824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.607588"
                                 y3="-2.856438"
                                 z3="-0.294068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.922516"
                                 y3="1.725224"
                                 z3="-0.201383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.47173"
                                 y3="0.339623"
                                 z3="-0.231569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.045775"
                                 y3="0.370934"
                                 z3="-0.213361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.191445"
                                 y3="-0.48833"
                                 z3="-0.639941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.992688"
                                 y3="-0.08334"
                                 z3="1.156646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.570174"
                                 y3="0.211913"
                                 z3="-1.306199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.547478"
                                 y3="-0.019644"
                                 z3="1.190161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.172013"
                                 y3="0.265391"
                                 z3="-1.255029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.473686"
                                 y3="1.806422"
                                 z3="-0.1504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.28598"
                                 y3="0.639816"
                                 z3="1.541066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.865314"
                                 y3="0.929478"
                                 z3="-0.905387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.796894"
                                 y3="0.769098"
                                 z3="1.595123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.420261"
                                 y3="1.049793"
                                 z3="-0.829319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.366996"
                                 y3="0.463103"
                                 z3="0.467096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.913963"
                                 y3="0.611043"
                                 z3="0.555061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.195108"
                                 y3="-2.895189"
                                 z3="-0.6710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.385599"
                                 y3="-3.495144"
                                 z3="0.083295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.176959"
                                 y3="-0.675352"
                                 z3="-1.733806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.153439"
                                 y3="-1.182851"
                                 z3="1.15022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.208871"
                                 y3="0.092124"
                                 z3="1.920905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.210214"
                                 y3="0.6100"
                                 z3="-2.274181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.779175"
                                 y3="-0.864501"
                                 z3="-1.468085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.767418"
                                 y3="-1.110369"
                                 z3="1.19747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.737167"
                                 y3="0.120234"
                                 z3="1.93383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.823919"
                                 y3="0.631325"
                                 z3="-2.239229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.436136"
                                 y3="-0.807199"
                                 z3="-1.394437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.534507"
                                 y3="2.522226"
                                 z3="-0.102549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.652111"
                                 y3="0.253252"
                                 z3="2.511575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.085425"
                                 y3="1.716416"
                                 z3="1.703041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.705249"
                                 y3="2.02477"
                                 z3="-0.896464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.641851"
                                 y3="0.746113"
                                 z3="-1.672764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.540738"
                                 y3="1.846313"
                                 z3="1.695682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.146737"
                                 y3="0.439151"
                                 z3="2.589755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.219488"
                                 y3="0.923364"
                                 z3="-1.58129">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.177848"
                                 y3="2.136479"
                                 z3="-0.805867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.275926"
                                 y3="1.026958"
                                 z3="0.748585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.671274"
                                 y3="-0.600142"
                                 z3="0.414004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.268797"
                                 y3="-0.436401"
                                 z3="0.524333">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.790223"
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                                 z3="0.850136">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
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                                 x3="-0.459808"
                                 y3="-2.641801"
                                 z3="-1.711243">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.678115"
                                 y3="-3.573807"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.246144"
                                 y3="-3.417079"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.556578"
                                 y3="-4.552051"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.594274"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H27NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27NO3/c18-11-12-20-13-15(7-3-1-4-8-15)14(19)17-16(13)9-5-2-6-10-16/h13,17-18H,1-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,10,11,8,9,20,19,7,12,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,19.1/rA:47OO1ONCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s5;s5;s6;s6;s2s4s6;s8;s9;s10;s11;s13s14;s15s16;s1;s3s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.788389 0.000000 3.100437 5.931629 0.000000 3.533077 2.290854 5.784622 0.000000 2.420811 3.580006 5.182620 1.490784 0.000000 2.493676 2.498569 3.586322 2.389229 2.517766 0.000000 1.434718 3.624150 3.682682 2.372050 1.578418 1.565573 0.000000 2.629811 4.420011 5.563918 2.502082 1.541894 3.363858 2.576086 0.000000 3.318403 4.662266 6.103147 2.495096 1.541985 3.780829 2.567604 2.546816 0.000000 2.733253 3.188274 3.372561 3.328938 3.356487 1.540822 2.567643 3.540898 4.820839 0.000000 3.415349 3.063960 3.295298 3.580139 3.785478 1.537733 2.555849 4.825197 4.742765 2.539733 0.000000 3.623018 1.213140 5.129955 1.399490 2.437772 1.546569 2.438839 3.370841 3.625385 2.506920 2.545446 0.000000 4.119063 5.143838 7.094058 3.130527 2.554184 4.681283 3.950399 1.530796 2.966883 4.890842 6.143942 4.284520 0.000000 4.587061 5.357132 7.523651 3.128721 2.555622 4.990958 3.946892 2.963867 1.533929 5.881366 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0.000000 2.516493 6.409304 2.081915 5.748794 4.846245 4.040376 3.734779 4.648042 5.822743 3.410794 4.509621 5.444803 6.093478 7.025625 4.483640 5.358025 6.860635 4.871435 2.189810 1.106154 4.244996 4.068133 4.346694 6.330896 5.451585 2.364957 3.652829 5.329144 3.852814 6.681824 6.264429 6.737291 7.644133 7.754135 5.444945 4.525070 5.940794 6.205529 7.903868 6.598062 4.295107 5.844769 3.092927 2.666238 0.000000 3.362745 7.435317 1.997213 6.749081 5.753279 4.949437 4.445705 5.865411 6.399411 4.740373 4.970190 6.450205 7.309712 7.742337 5.750656 5.937333 7.789961 5.725612 2.195920 1.107107 4.515657 5.189869 5.805849 6.718929 5.831695 3.719989 5.200812 5.577051 4.028379 7.720713 7.587213 8.028554 8.451543 8.286408 6.745035 5.934222 6.243669 6.908970 8.871606 7.401275 4.981684 6.697862 2.672152 2.482896 1.810748 0.000000 2.859997 5.007858 1.001055 5.055488 4.648362 2.757857 3.188989 5.066810 5.731585 2.458070 2.540714 4.273660 6.587524 7.110788 3.114786 3.175260 7.366276 2.890483 2.683298 2.002285 3.492931 4.936661 4.702249 5.880154 5.666937 1.653312 3.355390 3.469305 1.782107 6.051555 7.067281 6.944843 7.476931 7.885326 4.111736 3.531008 3.623478 4.158808 8.430101 7.392443 2.284624 3.907924 2.836587 3.734892 2.344150 2.854265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5159948 0.2709783 0.2116174</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.95717 -9.94950 -9.94722 -9.94491 -9.91541 -9.89865 -9.89796 -9.89740 -9.89324 -9.89250 -9.89178 -9.88703 -9.88157 -9.88140 -9.87566 -0.96957 -0.96249 -0.93409 -0.85342 -0.76616 -0.75161 -0.70930 -0.68055 -0.67940 -0.67084 -0.66539 -0.61358 -0.57572 -0.57016 -0.55458 -0.54661 -0.53477 -0.51878 -0.50611 -0.48927 -0.46166 -0.44895 -0.44008 -0.43854 -0.42523 -0.41386 -0.40829 -0.40638 -0.39639 -0.39440 -0.38537 -0.37586 -0.36717 -0.35837 -0.35514 -0.34498 -0.34094 -0.33852 -0.33476 -0.33165 -0.32365 -0.31910 -0.31340 -0.30729 -0.29628 -0.28451 -0.28072 -0.27805 -0.27392 -0.27203 -0.26945 -0.25994 -0.25468 -0.22815 -0.20956 -0.20437 -0.19234</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.01214 0.04075 0.04608 0.05619 0.07576 0.08595 0.09113 0.09354 0.09611 0.10593 0.10757 0.11259 0.11348 0.11653 0.11947 0.12440 0.12761 0.13758 0.13943 0.14526 0.15405 0.15741 0.15982 0.16912 0.17134 0.17771 0.17834 0.18198 0.18707 0.18859 0.19007 0.19676 0.20175 0.20625 0.20950 0.21344 0.21586 0.21853 0.22241 0.22437 0.23004 0.23661 0.24407 0.24754 0.25125 0.25431 0.26885 0.27633 0.27948 0.29015 0.29547 0.30298 0.30997 0.31345 0.31635 0.31992 0.32532 0.33239 0.33494 0.34833 0.35023 0.35583 0.35956 0.36429 0.37645 0.38040 0.38395 0.40903 0.41079 0.41966 0.42792 0.44159 0.44468 0.45226 0.45401 0.46087 0.46682 0.47813 0.48610 0.48933 0.49918 0.51453 0.51765 0.52840 0.54395 0.54623 0.56209 0.57171 0.57558 0.58415 0.60891 0.62033 0.65897 0.67538 0.69758 0.71234 0.73063 0.74230 0.75591 0.76165 0.78598 0.80035 0.82124 0.84348 0.85123 0.85744 0.86578 0.87125 0.88408 0.90671 0.91385 0.92376 0.94002 0.95571 0.96420 0.97027 0.98577 1.00113 1.01593 1.01748 1.02430 1.04638 1.05881 1.06961 1.09943 1.10216 1.10882 1.11596 1.12352 1.12366 1.13950 1.14966 1.15107 1.16844 1.17201 1.17805 1.19006 1.20171 1.22007 1.24491 1.26264 1.27820 1.29684 1.30852 1.33137 1.36223 1.37365 1.40478 1.45851 1.47411 1.49004 1.50841 1.53269 1.56880 1.71870 1.78938 1.83480 22.42565 22.47010 22.50923 22.55183 22.57929 22.60491 22.60903 22.63188 22.64577 22.66990 22.68096 22.70047 22.70373 22.71050 22.73711 22.75145 31.54390 41.51738 41.56402 41.60421</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="254">1.13229 0.85944 0.93606 0.91602 1.32078 0.96094 1.16623 0.46443 0.14738 0.36236 1.13240 0.85925 0.96727 0.83438 1.26027 1.12364 1.04011 0.38930 0.24444 0.37002 1.13231 0.85949 0.94211 0.90801 1.11502 1.04572 1.29358 0.37648 0.24990 0.50804 1.15919 0.83102 0.82060 0.75830 0.96484 0.96539 1.17385 0.13943 0.15219 0.49998 1.17440 0.81384 0.73017 0.51968 0.88468 0.76051 0.90036 -0.07381 -0.10311 -0.05342 1.17427 0.81384 0.71781 0.54703 0.88062 0.85504 0.87796 -0.02843 -0.00375 -0.07925 1.17443 0.81377 0.73078 0.69575 0.89408 0.76472 0.88931 0.07260 0.03509 0.17157 1.17426 0.81409 0.72092 0.63845 0.88877 0.92093 0.86470 0.12157 0.19178 0.11273 1.17427 0.81412 0.72209 0.64935 0.87425 0.91164 0.88713 0.09193 0.20270 0.17099 1.17427 0.81400 0.71942 0.67052 0.90132 0.89612 0.86857 0.14367 0.17475 0.12163 1.17426 0.81409 0.71809 0.67222 0.87464 0.91098 0.88794 0.09650 0.20603 0.18387 1.17452 0.81389 0.79025 0.23341 0.85186 0.91664 0.73347 0.10334 0.12284 0.17985 1.17426 0.81421 0.72094 0.62719 0.86601 0.90525 0.89706 0.07455 0.19587 0.15795 1.17427 0.81422 0.72205 0.62392 0.88187 0.89715 0.88762 0.12877 0.18040 0.11753 1.17425 0.81422 0.71907 0.63990 0.85867 0.91799 0.89589 0.06566 0.18670 0.14734 1.17425 0.81423 0.71891 0.64261 0.87680 0.91892 0.87688 0.11891 0.18675 0.09479 1.17428 0.81427 0.72315 0.61592 0.89239 0.91186 0.86043 0.14243 0.19298 0.06174 1.17428 0.81426 0.72259 0.62460 0.89159 0.90779 0.86572 0.14224 0.20503 0.06804 1.17441 0.81408 0.75374 0.58772 0.92480 0.78854 0.88413 0.14178 0.06872 0.12815 1.17439 0.81423 0.74862 0.59551 0.76609 0.90303 0.93281 0.06961 0.16945 0.17136 0.51747 0.26653 0.50691 0.25721 0.51627 0.27566 0.51399 0.27084 0.51301 0.28126 0.51909 0.26351 0.51603 0.25833 0.51539 0.26510 0.51424 0.26512 0.49721 0.20324 0.51467 0.27794 0.51550 0.28520 0.51611 0.29094 0.51482 0.27646 0.50902 0.24907 0.51588 0.28591 0.51633 0.28750 0.50577 0.23879 0.51583 0.27855 0.51419 0.28677 0.51670 0.28538 0.51531 0.27350 0.51399 0.27871 0.51612 0.27957 0.51316 0.27814 0.51380 0.27266 0.48209 0.18590</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7596 -1.9881 -0.3040</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2638</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.0894 -131.2255 -119.7056</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1533 -2.9289 0.5313</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9174 -6.2187 5.3013 -0.1533 -2.9289 0.5313</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.2781 -45.2529 -2.2611 56.6954 34.1414 6.1818 10.0068 0.0695 2.2001 6.4691</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4597.0553 -2085.6104 -799.6864 -291.0257 -22.7532 -175.4724 -37.9119 -0.1467 -45.2931 -1198.7431 -892.2678 -483.2855 -29.6717 -21.0756 -69.8912</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.310046"
                                 y3="-1.713988"
                                 z3="0.083668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.957631"
                                 y3="3.111648"
                                 z3="-0.152156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.904313"
                                 y3="-4.005048"
                                 z3="-0.439437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9036"
                                 y3="1.685331"
                                 z3="-0.183236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.30485"
                                 y3="0.256038"
                                 z3="-0.184544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.211048"
                                 y3="0.597043"
                                 z3="-0.134307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.08393"
                                 y3="-0.411182"
                                 z3="-0.536622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.869313"
                                 y3="-0.181963"
                                 z3="1.197248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.365379"
                                 y3="-0.006693"
                                 z3="-1.292125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.775859"
                                 y3="0.341061"
                                 z3="1.302444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.372854"
                                 y3="0.544933"
                                 z3="-1.171132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.457409"
                                 y3="1.949665"
                                 z3="-0.162118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.227642"
                                 y3="0.490015"
                                 z3="1.508983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.734575"
                                 y3="0.646663"
                                 z3="-0.984194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.969936"
                                 y3="1.259682"
                                 z3="1.650497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.582991"
                                 y3="1.434908"
                                 z3="-0.807091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.268814"
                                 y3="0.209503"
                                 z3="0.400219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.106869"
                                 y3="1.119464"
                                 z3="0.612634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.278466"
                                 y3="-2.867226"
                                 z3="-0.623354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.479798"
                                 y3="-4.09458"
                                 z3="-0.114209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.116143"
                                 y3="-0.537122"
                                 z3="-1.643554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9936"
                                 y3="-1.282268"
                                 z3="1.194246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.134584"
                                 y3="0.047828"
                                 z3="1.98865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.973427"
                                 y3="0.358716"
                                 z3="-2.26127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.505874"
                                 y3="-1.102148"
                                 z3="-1.389573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.094479"
                                 y3="-0.71823"
                                 z3="1.349881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.974132"
                                 y3="0.461497"
                                 z3="2.055063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.986568"
                                 y3="0.826799"
                                 z3="-2.171044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.703631"
                                 y3="-0.513963"
                                 z3="-1.239919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.578818"
                                 y3="2.451798"
                                 z3="-0.16528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.60178"
                                 y3="0.129148"
                                 z3="2.485974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.08617"
                                 y3="1.585566"
                                 z3="1.616173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.639892"
                                 y3="1.752688"
                                 z3="-1.01033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.457969"
                                 y3="0.382935"
                                 z3="-1.779112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.634394"
                                 y3="2.313686"
                                 z3="1.679166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.337803"
                                 y3="1.001805"
                                 z3="2.662926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.384435"
                                 y3="1.285048"
                                 z3="-1.556791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.27405"
                                 y3="2.495072"
                                 z3="-0.852214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.220011"
                                 y3="0.728869"
                                 z3="0.624548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.493502"
                                 y3="-0.877134"
                                 z3="0.377777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.50922"
                                 y3="0.084176"
                                 z3="0.642123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.943276"
                                 y3="1.797862"
                                 z3="0.868286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.131475"
                                 y3="-2.74641"
                                 z3="-1.717555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.364303"
                                 y3="-2.95567"
                                 z3="-0.407313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.326049"
                                 y3="-4.195694"
                                 z3="0.980941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.110866"
                                 y3="-5.006189"
                                 z3="-0.613739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.210115"
                                 y3="-3.113939"
                                 z3="-0.125426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C16H27NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27NO3/c18-11-12-20-13-15(7-3-1-4-8-15)14(19)17-16(13)9-5-2-6-10-16/h13,17-18H,1-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,10,11,8,9,20,19,7,12,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,19.1/rA:47OO1ONCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s5;s5;s6;s6;s2s4s6;s8;s9;s10;s11;s13s14;s15s16;s1;s3s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.874602 0.000000 2.839768 7.185130 0.000000 3.619330 2.345107 6.350624 0.000000 2.561412 3.643402 5.340464 1.484548 0.000000 2.490017 2.527405 4.664007 2.378761 2.539400 0.000000 1.460546 3.649862 4.029779 2.344241 1.580459 1.564855 0.000000 2.887347 4.545369 5.615601 2.514980 1.555575 3.445072 2.621833 0.000000 3.459127 4.697443 5.911361 2.495873 1.555790 3.807344 2.594900 2.544362 0.000000 2.803079 3.234425 4.683942 3.345714 3.421861 1.564861 2.609724 3.684006 4.899242 0.000000 3.306422 3.103094 4.632195 3.607159 3.818681 1.558048 2.560455 4.912594 4.771769 2.552752 0.000000 3.674845 1.265119 6.134252 1.386601 2.444265 1.548655 2.419367 3.435891 3.615575 2.543788 2.580758 0.000000 4.405042 5.210456 7.094991 3.113448 2.572919 4.734325 3.995393 1.547188 2.972612 5.009977 6.208992 4.301483 0.000000 4.803328 5.365187 7.330227 3.120062 2.587584 5.018362 3.987522 2.987392 1.548029 5.973859 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1.782548 0.000000 2.403961 4.268080 3.747131 4.137153 3.854750 2.170993 2.774073 4.002815 5.232286 1.107189 2.833475 3.476177 5.459867 6.425629 2.183788 3.391784 6.500311 2.823184 3.760679 4.018767 3.592668 4.129739 3.379603 5.545096 5.367983 0.000000 3.010007 3.448969 5.199787 3.167590 3.201846 2.206319 2.875910 3.038925 4.751337 1.106213 3.517345 2.719842 4.237207 5.607432 2.187238 3.993194 5.503680 3.511063 4.452338 5.070300 3.925958 3.548119 2.149933 5.227753 5.140130 1.773193 0.000000 3.788146 3.217942 5.133418 3.611305 3.886564 2.191464 2.797134 5.218315 4.517372 3.513610 1.108372 2.763139 6.390931 5.845728 3.969707 2.186031 6.791336 3.511437 4.601255 5.542643 2.374240 5.622728 5.258463 3.988584 4.951117 3.846514 4.361015 0.000000 2.986836 4.168548 3.669789 4.354950 4.215998 2.164374 2.714410 5.192478 5.094596 2.838209 1.111488 3.503802 6.613957 6.546979 3.401652 2.181447 7.199197 2.840618 3.848493 4.362736 2.618883 5.345973 5.046895 4.866169 5.244740 2.668306 3.847024 1.782924 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6.362803 7.730439 8.234377 4.104948 2.538355 2.504102 2.493553 2.545183 8.081803 8.801457 9.864733 8.800532 0.000000 4.884762 6.775401 7.168244 4.446162 3.430420 5.914163 4.691068 2.835694 2.841680 6.453208 7.181102 5.726587 2.179708 2.180112 7.866938 8.484054 1.109850 8.832210 4.767521 5.943713 5.044820 2.660877 3.838333 3.852618 2.669236 6.661211 5.873691 7.168764 7.385631 4.457811 2.500454 3.095012 3.093777 2.498240 7.917187 8.371479 9.339987 8.556840 1.779875 0.000000 4.601992 4.733947 4.967601 5.704694 5.875060 3.426925 4.606302 6.408173 7.142106 2.823699 2.839763 4.532552 7.795845 8.421488 2.183581 2.186916 8.782261 1.111116 5.764906 5.854082 4.990937 6.667734 5.802325 7.108430 7.399101 2.641165 3.825653 3.850867 2.675818 6.581926 8.318060 7.803390 8.480717 9.293122 3.092110 2.509563 2.508564 3.093721 9.750583 9.057759 0.000000 5.866476 4.318878 6.679760 5.941744 6.521101 4.046812 5.519682 7.102063 7.832001 3.513302 3.512282 4.605191 8.299691 8.947740 2.189877 2.188378 9.359732 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0.000000 2.638980 7.421594 2.131839 6.119951 4.882224 4.999733 4.084624 4.580005 5.473421 4.773622 5.594137 6.252142 5.904526 6.618069 6.099145 6.745992 6.391851 6.533082 2.168877 1.110502 4.507458 3.730191 4.599609 6.045013 4.817588 3.918701 4.823191 6.157741 4.913273 7.009386 6.033011 6.743125 7.421394 7.174159 6.941758 6.238087 7.276615 7.537740 7.425437 5.882578 5.994247 7.566650 3.097036 2.514398 0.000000 3.371147 8.174922 2.061339 6.781660 5.466214 5.730311 4.595733 5.520321 5.620227 5.919210 6.020152 6.979109 6.771990 6.846852 7.249978 7.319888 6.885721 7.415905 2.174128 1.103029 4.586186 4.643832 5.819507 5.986723 4.763485 5.116357 6.145187 6.321962 5.224426 7.660138 7.054335 7.657989 7.740019 7.160657 8.075034 7.566085 7.663707 8.144417 7.927326 6.263578 6.843575 8.476066 2.526607 2.534436 1.801724 0.000000 2.369355 6.350383 0.993072 5.721150 4.869828 3.843124 3.463328 5.194968 5.652548 3.763565 3.808849 5.358490 6.725250 7.086532 4.781192 4.800152 7.300554 4.697245 2.549869 1.988913 3.650947 4.771559 5.064889 5.841505 5.280712 2.815906 4.366455 4.445666 2.871502 6.733129 7.149485 7.291718 7.660919 7.708835 5.735476 5.097641 5.111513 5.755101 8.398595 7.084842 4.012849 5.708189 2.855345 3.589007 2.438021 2.868084 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4018854 0.2832600 0.1954734</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= 248 248 248 248 248 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 15225 NPrTT= 75967 LenC2= 13928 LenP2D= 44490.</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= 254 RedAO= T EigKep= 1.23D-03 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 248 248 248 248 248 MxSgAt= 47 MxSgA2= 47.</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">-904.672995874597</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.703843391555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030847516958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.016821686144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312978294589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.842163320169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.174658365974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.113583790825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271420470655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.128956987180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015373196356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.129876017378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000919030198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.129916463656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040446277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.129919810167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003346511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.130401771992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000481961825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.130402703451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000931459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.130402372041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000331410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.130403024739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000652698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.130403057609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.130403059771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.130403059897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.130403059889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-905.130403060</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.013166028789e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.717706848446e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.107514338437e+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=532916105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215240 IEndB=      215240 NGot=   939524096 MDV=   414898552</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898552 LenY=   414833595</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.47914918e+00 -7.82184654e-01 -1.19590719e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001515492 -0.000831145 -0.002189332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042391597 0.062674366 0.005204235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025519892 0.017187772 -0.003844269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005765263 -0.024821473 -0.001633847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009445311 0.005724145 -0.008641091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009638559 0.002278091 -0.008236033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006061788 0.016294835 0.012909488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245608 -0.008521596 0.006359507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000759223 -0.002517090 -0.003580608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192584 -0.002108749 0.008455407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005685797 0.000238621 -0.004595830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049880157 -0.046952906 -0.006755142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002250597 0.001010928 0.006802765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006808654 -0.000035714 -0.005425494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001566210 0.006347003 0.007553670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006067117 0.009212659 -0.006064820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007470042 0.002022135 0.002431155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006161566 0.004345544 0.001777809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008302917 -0.018066457 0.011829705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004248517 -0.015236159 -0.006914114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000872340 0.003584558 -0.000676259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001208696 0.004400684 -0.000815602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002580710 0.000671238 -0.002087256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002858002 0.000275778 0.000676430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000555245 -0.001060292 0.001520714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001847438 0.005241398 0.004155592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003258694 -0.001298298 -0.001028311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001800639 -0.000061512 -0.000557780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754792 0.003877742 -0.003006040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001397331 0.010833642 0.000952297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356554 -0.000066316 0.000386556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178254 0.002522082 -0.000739236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000435926 0.002216271 0.000938800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134942 0.000478700 -0.000545489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001075824 -0.003111444 -0.001202481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019719 -0.001794819 0.001507405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001380363 -0.001639948 -0.001387462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755807 -0.005548983 0.000737017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000964452 0.000697303 0.000127389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001238006 -0.001805932 -0.000589012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000127029 -0.003706755 -0.000084389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000248630 0.000134491 0.000068114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003008233 -0.001690788 -0.001749968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367129 -0.007075942 -0.003650190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007900843 -0.003151927 0.001118181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005305976 0.000017052 0.002184500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002651913 -0.011182795 -0.001696680</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062674366</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010395135</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153251432711</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153426533797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175101087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153426474866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153788032881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000361558015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153788404325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000371444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153788751092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000346767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153789044912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000293820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153789172012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153789172551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153789172685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153789172673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-905.153789173</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.005591798330e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.625314909019e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.061714320863e+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=532916105.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215240 IEndB=      215240 NGot=   939524096 MDV=   414898552</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   414898552 LenY=   414833595</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=  32385 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-18.782495 -18.755779 -18.727843 -14.021894 -9.992145 -9.962716 -9.958361 -9.957513 -9.949894 -9.920328 -9.908086 -9.906736 -9.902125 -9.901895 -9.900141 -9.892002 -9.890428 -9.878842 -9.878050 -9.875633 -0.956073 -0.940038 -0.921470 -0.858475 -0.758432 -0.752746 -0.707847 -0.683663 -0.678599 -0.675123 -0.661916 -0.611030 -0.577580 -0.569785 -0.561090 -0.544788 -0.531412 -0.521479 -0.509658 -0.477115 -0.459757 -0.452235 -0.442571 -0.436629 -0.416814 -0.415309 -0.411471 -0.404459 -0.396458 -0.390028 -0.382720 -0.370792 -0.366661 -0.360659 -0.355855 -0.346354 -0.343484 -0.339920 -0.338118 -0.327057 -0.323411 -0.314560 -0.311193 -0.306982 -0.295208 -0.288733 -0.285889 -0.279189 -0.278538 -0.272717 -0.268529 -0.255756 -0.252094 -0.225150 -0.217162 -0.212764 -0.191729 -0.019100 0.020921 0.048093 0.060648 0.067424 0.080664 0.082203 0.087328 0.090122 0.099183 0.101891 0.104005 0.110279 0.116420 0.119297 0.123541 0.126356 0.130239 0.134935 0.138481 0.146520 0.151280 0.162011 0.165629 0.168125 0.170960 0.173696 0.176347 0.182261 0.184967 0.189848 0.191230 0.196547 0.198495 0.202211 0.205676 0.209007 0.210208 0.212196 0.219108 0.219902 0.222338 0.229211 0.233904 0.244609 0.253032 0.255742 0.264588 0.276967 0.282260 0.283518 0.288573 0.300860 0.305452 0.313372 0.318738 0.321678 0.329007 0.336043 0.340935 0.345270 0.346792 0.351681 0.357519 0.366816 0.371244 0.381579 0.382342 0.384121 0.400170 0.411696 0.420509 0.428100 0.434400 0.442953 0.449488 0.457760 0.462044 0.464966 0.484080 0.488826 0.500243 0.506509 0.516186 0.530912 0.536666 0.545544 0.557006 0.564865 0.580911 0.603059 0.612741 0.644823 0.665291 0.694387 0.698482 0.708969 0.731032 0.740140 0.757194 0.782100 0.802330 0.827089 0.831784 0.845910 0.847527 0.851722 0.863609 0.868076 0.887615 0.901959 0.910690 0.927147 0.946112 0.951058 0.955913 0.967241 0.982640 0.995886 1.016249 1.023982 1.038519 1.043943 1.045097 1.057633 1.080500 1.088327 1.102252 1.107331 1.118473 1.127686 1.135923 1.144926 1.151279 1.164254 1.172075 1.180045 1.193213 1.200164 1.215193 1.229107 1.249900 1.264240 1.280336 1.298293 1.323179 1.349314 1.369630 1.403596 1.440357 1.457407 1.487380 1.511740 1.549192 1.640310 1.776167 1.810567 22.415227 22.477572 22.502841 22.539558 22.579382 22.591185 22.598654 22.624274 22.641526 22.654728 22.668315 22.687657 22.693947 22.703253 22.718717 22.747100 31.529455 41.480627 41.549113 41.598016</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.117337 29.119105 29.117237 22.044240 15.956360 15.957453 15.958282 15.959381 15.959030 15.956818 15.956458 15.958022 15.958668 15.957851 15.956357 15.957124 15.956908 15.958603 15.957687 15.957648 2.396919 2.447724 2.585352 2.004980 1.353300 1.470333 1.541631 1.405149 1.495205 1.646203 1.396968 1.497744 1.621431 1.439260 1.498834 1.376231 1.492621 1.394232 1.310661 1.252815 1.344591 1.430087 1.232104 1.162877 1.044019 1.141274 1.248821 1.335331 1.249438 1.042637 1.092141 1.364760 1.238949 1.649682 1.398926 1.273740 1.233955 1.302714 1.587507 1.416141 1.176616 1.186122 1.461844 1.493385 1.448565 1.192289 1.330682 1.535165 1.992136 1.524558 1.203314 1.585984 1.373982 2.118143 2.218081 1.993742 2.307124 2.140220 1.816490 1.315438 1.385305 1.454013 1.445431 1.380783 1.401392 1.113079 1.091370 1.137277 1.333584 1.159365 1.196149 1.260816 1.088106 1.209374 1.342771 1.272635 1.351493 1.340078 1.409760 1.435158 1.174679 1.392627 1.449921 1.456411 1.478847 1.542686 1.320748 1.375619 1.388730 1.387335 1.389802 1.442358 1.342830 1.343386 1.334418 1.390248 1.507207 1.255757 1.549981 1.408984 1.164415 1.383053 1.644618 1.371948 1.429680 1.478634 1.564452 1.910972 1.756535 1.442842 1.517050 1.507401 1.541700 1.896443 1.832307 1.632171 1.988046 1.929581 1.503293 1.764769 1.771870 1.977164 2.072982 1.892409 2.383348 1.620432 1.815465 2.148059 2.212886 2.845698 2.031290 2.492169 2.427342 2.264075 2.199351 2.221089 2.327176 2.455043 2.288748 2.500800 2.354830 2.384653 1.934240 2.170888 2.223445 2.133774 2.038716 2.063265 1.946872 2.407910 2.262197 1.711651 2.195983 1.915400 2.219252 2.074763 2.150407 2.077113 2.537303 2.933819 2.687460 2.607356 2.816431 2.761240 2.653541 2.846721 2.682350 2.693475 2.816960 2.954570 2.832483 2.828541 2.942511 2.901396 3.009974 3.020037 2.923132 3.028422 2.883228 2.934499 2.922138 2.901476 2.968233 2.764358 2.664099 2.684919 2.674396 2.790980 2.665747 2.819209 2.845435 2.809611 2.814378 2.850111 2.812193 2.816702 2.803161 2.835099 2.918602 2.750006 2.845781 2.725203 2.971534 2.917464 3.067189 2.896711 3.041013 3.162762 3.199929 3.079142 3.839988 4.735357 5.210335 5.191364 57.414752 57.409070 57.410925 57.414439 57.406507 57.394726 57.407321 57.411783 57.409380 57.376554 57.382080 57.388796 57.373802 57.392772 57.390840 57.395878 80.073207 105.852365 105.843760 105.841318</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.005591798330D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8185.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T23:16:53.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.265929 -0.221076 -0.430658 -0.464791 0.446697 0.244851 -0.242098 -0.448200 -0.498485 -0.484271 -0.538634 0.079925 -0.433295 -0.427803 -0.419688 -0.423056 -0.389453 -0.416144 -0.266069 -0.345111 0.215999 0.235881 0.208072 0.215174 0.205724 0.217399 0.225643 0.219508 0.220636 0.299551 0.207381 0.199302 0.192945 0.208717 0.241908 0.198210 0.196166 0.255449 0.205617 0.199036 0.197916 0.211189 0.207298 0.204314 0.208705 0.213533 0.332017</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="72">-9.96272 -9.95836 -9.95751 -9.94989 -9.92033 -9.90809 -9.90674 -9.90212 -9.90189 -9.90014 -9.89200 -9.89043 -9.87884 -9.87805 -9.87563 -0.95607 -0.94004 -0.92147 -0.85848 -0.75843 -0.75275 -0.70785 -0.68366 -0.67860 -0.67512 -0.66192 -0.61103 -0.57758 -0.56979 -0.56109 -0.54479 -0.53141 -0.52148 -0.50966 -0.47712 -0.45976 -0.45223 -0.44257 -0.43663 -0.41681 -0.41531 -0.41147 -0.40446 -0.39646 -0.39003 -0.38272 -0.37079 -0.36666 -0.36066 -0.35585 -0.34635 -0.34348 -0.33992 -0.33812 -0.32706 -0.32341 -0.31456 -0.31119 -0.30698 -0.29521 -0.28873 -0.28589 -0.27919 -0.27854 -0.27272 -0.26853 -0.25576 -0.25209 -0.22515 -0.21716 -0.21276 -0.19173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.01910 0.02092 0.04809 0.06065 0.06742 0.08066 0.08220 0.08733 0.09012 0.09918 0.10189 0.10400 0.11028 0.11642 0.11930 0.12354 0.12636 0.13024 0.13493 0.13848 0.14652 0.15128 0.16201 0.16563 0.16813 0.17096 0.17370 0.17635 0.18226 0.18497 0.18985 0.19123 0.19655 0.19849 0.20221 0.20568 0.20901 0.21021 0.21220 0.21911 0.21990 0.22234 0.22921 0.23390 0.24461 0.25303 0.25574 0.26459 0.27697 0.28226 0.28352 0.28857 0.30086 0.30545 0.31337 0.31874 0.32168 0.32901 0.33604 0.34093 0.34527 0.34679 0.35168 0.35752 0.36682 0.37124 0.38158 0.38234 0.38412 0.40017 0.41170 0.42051 0.42810 0.43440 0.44295 0.44949 0.45776 0.46204 0.46497 0.48408 0.48883 0.50024 0.50651 0.51619 0.53091 0.53667 0.54554 0.55701 0.56486 0.58091 0.60306 0.61274 0.64482 0.66529 0.69439 0.69848 0.70897 0.73103 0.74014 0.75719 0.78210 0.80233 0.82709 0.83178 0.84591 0.84753 0.85172 0.86361 0.86808 0.88761 0.90196 0.91069 0.92715 0.94611 0.95106 0.95591 0.96724 0.98264 0.99589 1.01625 1.02398 1.03852 1.04394 1.04510 1.05763 1.08050 1.08833 1.10225 1.10733 1.11847 1.12769 1.13592 1.14493 1.15128 1.16425 1.17208 1.18004 1.19321 1.20016 1.21519 1.22911 1.24990 1.26424 1.28034 1.29829 1.32318 1.34931 1.36963 1.40360 1.44036 1.45741 1.48738 1.51174 1.54919 1.64031 1.77617 1.81057 22.41523 22.47757 22.50284 22.53956 22.57938 22.59118 22.59865 22.62427 22.64153 22.65473 22.66832 22.68766 22.69395 22.70325 22.71872 22.74710 31.52946 41.48063 41.54911 41.59802</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="254">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="254">-18.78250 -18.75578 -18.72784 -14.02189 -9.99214 -9.96272 -9.95836 -9.95751 -9.94989 -9.92033 -9.90809 -9.90674 -9.90212 -9.90189 -9.90014 -9.89200 -9.89043 -9.87884 -9.87805 -9.87563 -0.95607 -0.94004 -0.92147 -0.85848 -0.75843 -0.75275 -0.70785 -0.68366 -0.67860 -0.67512 -0.66192 -0.61103 -0.57758 -0.56979 -0.56109 -0.54479 -0.53141 -0.52148 -0.50966 -0.47712 -0.45976 -0.45223 -0.44257 -0.43663 -0.41681 -0.41531 -0.41147 -0.40446 -0.39646 -0.39003 -0.38272 -0.37079 -0.36666 -0.36066 -0.35585 -0.34635 -0.34348 -0.33992 -0.33812 -0.32706 -0.32341 -0.31456 -0.31119 -0.30698 -0.29521 -0.28873 -0.28589 -0.27919 -0.27854 -0.27272 -0.26853 -0.25576 -0.25209 -0.22515 -0.21716 -0.21276 -0.19173 -0.01910 0.02092 0.04809 0.06065 0.06742 0.08066 0.08220 0.08733 0.09012 0.09918 0.10189 0.10400 0.11028 0.11642 0.11930 0.12354 0.12636 0.13024 0.13493 0.13848 0.14652 0.15128 0.16201 0.16563 0.16813 0.17096 0.17370 0.17635 0.18226 0.18497 0.18985 0.19123 0.19655 0.19849 0.20221 0.20568 0.20901 0.21021 0.21220 0.21911 0.21990 0.22234 0.22921 0.23390 0.24461 0.25303 0.25574 0.26459 0.27697 0.28226 0.28352 0.28857 0.30086 0.30545 0.31337 0.31874 0.32168 0.32901 0.33604 0.34093 0.34527 0.34679 0.35168 0.35752 0.36682 0.37124 0.38158 0.38234 0.38412 0.40017 0.41170 0.42051 0.42810 0.43440 0.44295 0.44949 0.45776 0.46204 0.46497 0.48408 0.48883 0.50024 0.50651 0.51619 0.53091 0.53667 0.54554 0.55701 0.56486 0.58091 0.60306 0.61274 0.64482 0.66529 0.69439 0.69848 0.70897 0.73103 0.74014 0.75719 0.78210 0.80233 0.82709 0.83178 0.84591 0.84753 0.85172 0.86361 0.86808 0.88761 0.90196 0.91069 0.92715 0.94611 0.95106 0.95591 0.96724 0.98264 0.99589 1.01625 1.02398 1.03852 1.04394 1.04510 1.05763 1.08050 1.08833 1.10225 1.10733 1.11847 1.12769 1.13592 1.14493 1.15128 1.16425 1.17208 1.18004 1.19321 1.20016 1.21519 1.22911 1.24990 1.26424 1.28034 1.29829 1.32318 1.34931 1.36963 1.40360 1.44036 1.45741 1.48738 1.51174 1.54919 1.64031 1.77617 1.81057 22.41523 22.47757 22.50284 22.53956 22.57938 22.59118 22.59865 22.62427 22.64153 22.65473 22.66832 22.68766 22.69395 22.70325 22.71872 22.74710 31.52946 41.48063 41.54911 41.59802</array>
                        <matrix cols="254"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13234 0.85941 0.93638 0.93483 1.26892 0.94760 1.20436 0.44460 0.17627 0.39358 1.13250 0.85918 0.97083 0.85802 1.26535 1.07594 1.04030 0.42481 0.24957 0.38754 1.13237 0.85949 0.94793 0.90574 1.00499 1.12307 1.30607 0.29411 0.35107 0.51471 1.15919 0.83104 0.82117 0.75385 0.97087 0.96330 1.17085 0.15258 0.13929 0.49402 1.17442 0.81388 0.73016 0.51453 0.89162 0.75063 0.89592 -0.08322 -0.08347 -0.04428 1.17432 0.81383 0.71662 0.59392 0.87170 0.84196 0.87764 -0.03620 -0.04358 -0.03875 1.17445 0.81378 0.72843 0.71228 0.88604 0.75178 0.90060 0.05320 0.01674 0.15071 1.17428 0.81411 0.72162 0.64535 0.88556 0.90730 0.87078 0.11766 0.17745 0.12504 1.17429 0.81411 0.72108 0.65844 0.86920 0.90777 0.88495 0.09005 0.20056 0.16938 1.17429 0.81410 0.72149 0.65750 0.89188 0.91250 0.85114 0.13751 0.17917 0.11477 1.17430 0.81412 0.72215 0.66429 0.86765 0.90445 0.88198 0.10032 0.17957 0.17941 1.17458 0.81395 0.78896 0.25783 0.85132 0.90063 0.72084 0.12336 0.09800 0.18884 1.17429 0.81423 0.72107 0.63365 0.85730 0.90406 0.89563 0.06999 0.19607 0.15477 1.17429 0.81423 0.72133 0.63259 0.87202 0.89814 0.88558 0.11720 0.18743 0.12050 1.17428 0.81422 0.72023 0.64558 0.85725 0.91137 0.89250 0.07345 0.17924 0.14619 1.17427 0.81423 0.72025 0.64660 0.87473 0.91504 0.87368 0.11911 0.18969 0.09420 1.17430 0.81428 0.72283 0.62371 0.89222 0.90862 0.85318 0.14396 0.19022 0.06159 1.17431 0.81427 0.72331 0.62548 0.88473 0.90923 0.85785 0.14498 0.19025 0.06684 1.17443 0.81413 0.75023 0.59313 0.91267 0.77620 0.89535 0.15571 0.02179 0.14955 1.17440 0.81421 0.74325 0.61346 0.71949 0.92321 0.94763 0.05756 0.14553 0.19361 0.51542 0.27816 0.51330 0.28161 0.51570 0.26091 0.51345 0.26912 0.51488 0.28185 0.51133 0.27249 0.51745 0.28123 0.51487 0.28242 0.51306 0.28794 0.49146 0.20209 0.51431 0.27626 0.51378 0.28543 0.51462 0.29242 0.51422 0.27533 0.51125 0.25005 0.51481 0.29538 0.51504 0.29672 0.50973 0.23813 0.51483 0.27678 0.51337 0.29420 0.51373 0.30710 0.51534 0.28018 0.51198 0.27999 0.51426 0.30472 0.51201 0.28486 0.51426 0.27424 0.48269 0.16943</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.298290 -0.264057 -0.439546 -0.456149 0.439789 0.228529 -0.188022 -0.439157 -0.489830 -0.454349 -0.488242 0.081694 -0.421046 -0.423312 -0.414308 -0.421799 -0.384924 -0.391262 -0.243194 -0.332346 0.206423 0.205090 0.223389 0.217427 0.203272 0.216180 0.201323 0.202706 0.199008 0.306453 0.209430 0.200782 0.192966 0.210452 0.238706 0.189812 0.188247 0.252140 0.208394 0.192432 0.179162 0.204482 0.208024 0.181017 0.203124 0.211506 0.347873</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">1.84169905e+00 -6.99088981e-01 -5.88512258e-02</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">4.6811 -1.7769 -0.1496</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0093</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.3237 -142.0316 -120.5424</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8637 -2.4394 -0.5256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6422 -15.0657 6.4234 -3.8637 -2.4394 -0.5256</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.4205 -6.8979 -1.9151 88.4391 25.0650 3.6859 14.4540 2.5960 11.4374 7.6522</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4393.0916 -3030.1865 -809.4721 64.2294 20.0313 -76.9793 -113.7483 28.0377 -88.9465 -1279.2435 -872.6790 -592.7728 -43.6237 -34.7418 19.1417</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">-905.1537892</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.378E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.897E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.4252769,-11.2009533,4.7756764,-2.8725536,-1.81364,-0.3907867</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H27N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.841699 -0.699089 -0.0588512</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="-0.31004607"
                        y3="-1.71398843"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000163229 0.000077684 0.000118672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000030270 -0.000027612 -0.000043799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000065976 0.000014381 -0.000003687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000021669 -0.000015608 -0.000012089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004814 0.000056308 0.000036932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020520 0.000003639 -0.000094912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000034438 -0.000032170 -0.000052979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001328 -0.000007788 -0.000026386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015203 -0.000020951 -0.000016795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022474 -0.000009164 0.000019246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018844 -0.000006742 0.000020929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022329 0.000033582 0.000115420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006016 -0.000007915 -0.000006309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001683 -0.000011039 -0.000000533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007287 0.000013554 0.000010117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003932 0.000000809 0.000007030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002464 -0.000004361 0.000002871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017047 -0.000004041 -0.000012197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000050948 -0.000071136 -0.000067828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000060349 0.000015991 0.000026954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000534 0.000011098 0.000000252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009673 -0.000012735 0.000010090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002723 -0.000001987 0.000007845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004179 -0.000002961 0.000003982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011906 0.000003226 0.000008171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007597 -0.000006465 -0.000023613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000409 0.000005846 -0.000003268</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001277 -0.000006918 0.000005167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002944 -0.000004997 0.000001695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001636 -0.000004995 0.000006432</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000497 0.000002938 -0.000003121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002804 0.000011012 -0.000004655</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000006882 0.000013314 -0.000005506</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.42" size="3">-0.000007655 0.000007529 0.000017560</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000019594 0.000002545 -0.000031187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000006586 -0.000006661 -0.000017885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000000138 0.000034988 -0.000008934</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-0.95763099"
                        y3="3.11164775"
                        z3="-0.15215634"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.90431347"
                        y3="-4.00504786"
                        z3="-0.43943665"/>
                  <atom elementType="N"
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                        x3="0.90359993"
                        y3="1.68533129"
                        z3="-0.18323555"/>
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                        x3="1.30485039"
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                        z3="-0.18454446"/>
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                        x3="-1.21104827"
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                        z3="-0.13430722"/>
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                        x3="-0.08392977"
                        y3="-0.41118182"
                        z3="-0.53662235"/>
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                        id="a8"
                        x3="1.86931336"
                        y3="-0.1819625"
                        z3="1.19724839"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.36537888"
                        y3="-0.00669348"
                        z3="-1.29212485"/>
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                        id="a10"
                        x3="-1.77585892"
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                        x3="-0.45740859"
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                        z3="-0.16211836"/>
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                        id="a13"
                        x3="3.22764245"
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                        z3="1.50898304"/>
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                        x3="3.73457508"
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                        z3="-0.98419387"/>
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                  <atom elementType="C"
                        id="a16"
                        x3="-3.58299066"
                        y3="1.43490772"
                        z3="-0.8070909"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.26881399"
                        y3="0.20950276"
                        z3="0.40021866"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.10686877"
                        y3="1.11946402"
                        z3="0.6126339"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.27846606"
                        y3="-2.86722623"
                        z3="-0.62335432"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.47979847"
                        y3="-4.09457985"
                        z3="-0.11420862"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.1161429"
                        y3="-0.53712222"
                        z3="-1.64355359"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9935999"
                        y3="-1.28226796"
                        z3="1.19424643"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.13458363"
                        y3="0.04782822"
                        z3="1.98865009"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97342736"
                        y3="0.35871611"
                        z3="-2.26127029"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.5058737"
                        y3="-1.10214757"
                        z3="-1.38957321"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.09447882"
                        y3="-0.71823038"
                        z3="1.34988128"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.97413186"
                        y3="0.4614966"
                        z3="2.05506296"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.98656754"
                        y3="0.82679936"
                        z3="-2.17104359"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.70363064"
                        y3="-0.51396315"
                        z3="-1.23991857"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.57881813"
                        y3="2.45179814"
                        z3="-0.16527997"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.60177956"
                        y3="0.12914839"
                        z3="2.48597413"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.0861703"
                        y3="1.58556636"
                        z3="1.61617321"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.63989161"
                        y3="1.75268805"
                        z3="-1.01033039"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.45796892"
                        y3="0.38293504"
                        z3="-1.77911164"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.63439444"
                        y3="2.31368623"
                        z3="1.67916568"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.33780275"
                        y3="1.00180512"
                        z3="2.66292573"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.38443502"
                        y3="1.28504835"
                        z3="-1.55679132"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.27404977"
                        y3="2.49507227"
                        z3="-0.85221373"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.22001085"
                        y3="0.72886918"
                        z3="0.62454772"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.493502"
                        y3="-0.87713376"
                        z3="0.37777652"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.50922003"
                        y3="0.08417556"
                        z3="0.64212318"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.94327626"
                        y3="1.79786181"
                        z3="0.86828572"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.13147466"
                        y3="-2.74640984"
                        z3="-1.71755531"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.36430287"
                        y3="-2.95566955"
                        z3="-0.4073133"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.32604897"
                        y3="-4.19569411"
                        z3="0.9809408"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.11086606"
                        y3="-5.00618907"
                        z3="-0.61373886"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.21011457"
                        y3="-3.11393911"
                        z3="-0.1254264"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H27NO3/c18-11-12-20-13-15(7-3-1-4-8-15)14(19)17-16(13)9-5-2-6-10-16/h13,17-18H,1-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,10,11,8,9,20,19,7,12,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,19.1/rA:47OO1ONCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s5;s5;s6;s6;s2s4s6;s8;s9;s10;s11;s13s14;s15s16;s1;s3s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273818</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H27NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.31005"
                        y3="-1.71399"
                        z3="0.08367"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.95763"
                        y3="3.11165"
                        z3="-0.15216"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.90431"
                        y3="-4.00505"
                        z3="-0.43944"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.9036"
                        y3="1.68533"
                        z3="-0.18324"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.30485"
                        y3="0.25604"
                        z3="-0.18454"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.21105"
                        y3="0.59704"
                        z3="-0.13431"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.08393"
                        y3="-0.41118"
                        z3="-0.53662"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.86931"
                        y3="-0.18196"
                        z3="1.19725"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.36538"
                        y3="-0.00669"
                        z3="-1.29213"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.77586"
                        y3="0.34106"
                        z3="1.30244"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.37285"
                        y3="0.54493"
                        z3="-1.17113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.45741"
                        y3="1.94967"
                        z3="-0.16212"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22764"
                        y3="0.49002"
                        z3="1.50898"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.73458"
                        y3="0.64666"
                        z3="-0.98419"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96994"
                        y3="1.25968"
                        z3="1.6505"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.58299"
                        y3="1.43491"
                        z3="-0.80709"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.26881"
                        y3="0.2095"
                        z3="0.40022"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.10687"
                        y3="1.11946"
                        z3="0.61263"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.27847"
                        y3="-2.86723"
                        z3="-0.62335"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.4798"
                        y3="-4.09458"
                        z3="-0.11421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.11614"
                        y3="-0.53712"
                        z3="-1.64355"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9936"
                        y3="-1.28227"
                        z3="1.19425"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.13458"
                        y3="0.04783"
                        z3="1.98865"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97343"
                        y3="0.35872"
                        z3="-2.26127"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.50587"
                        y3="-1.10215"
                        z3="-1.38957"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.09448"
                        y3="-0.71823"
                        z3="1.34988"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.97413"
                        y3="0.4615"
                        z3="2.05506"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.98657"
                        y3="0.8268"
                        z3="-2.17104"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.70363"
                        y3="-0.51396"
                        z3="-1.23992"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.57882"
                        y3="2.4518"
                        z3="-0.16528"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.60178"
                        y3="0.12915"
                        z3="2.48597"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.08617"
                        y3="1.58557"
                        z3="1.61617"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.63989"
                        y3="1.75269"
                        z3="-1.01033"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.45797"
                        y3="0.38294"
                        z3="-1.77911"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.63439"
                        y3="2.31369"
                        z3="1.67917"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.3378"
                        y3="1.00181"
                        z3="2.66293"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.38443"
                        y3="1.28505"
                        z3="-1.55679"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.27405"
                        y3="2.49507"
                        z3="-0.85221"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.22001"
                        y3="0.72887"
                        z3="0.62455"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.4935"
                        y3="-0.87713"
                        z3="0.37778"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.50922"
                        y3="0.08418"
                        z3="0.64212"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.94328"
                        y3="1.79786"
                        z3="0.86829"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.13148"
                        y3="-2.74641"
                        z3="-1.71756"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.3643"
                        y3="-2.95567"
                        z3="-0.40731"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.32605"
                        y3="-4.19569"
                        z3="0.98094"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.11087"
                        y3="-5.00619"
                        z3="-0.61374"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.21012"
                        y3="-3.11394"
                        z3="-0.12543"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a47" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
               </bondArray>
               <formula concise="C16H27NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H27NO3/c18-11-12-20-13-15(7-3-1-4-8-15)14(19)17-16(13)9-5-2-6-10-16/h13,17-18H,1-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,10,11,8,9,20,19,7,12,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,19.1/rA:47OO1ONCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s5;s5;s6;s6;s2s4s6;s8;s9;s10;s11;s13s14;s15s16;s1;s3s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;/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-5647.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=000273818-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273818</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000397 0.000098 0.080768 0.022496</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">-2.164179e-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">1757.8876132711</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.310046"
                                 y3="-1.713988"
                                 z3="0.083668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.957631"
                                 y3="3.111648"
                                 z3="-0.152156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.904313"
                                 y3="-4.005048"
                                 z3="-0.439437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.9036"
                                 y3="1.685331"
                                 z3="-0.183236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.30485"
                                 y3="0.256038"
                                 z3="-0.184544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.211048"
                                 y3="0.597043"
                                 z3="-0.134307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.08393"
                                 y3="-0.411182"
                                 z3="-0.536622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.869313"
                                 y3="-0.181963"
                                 z3="1.197248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.365379"
                                 y3="-0.006693"
                                 z3="-1.292125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.775859"
                                 y3="0.341061"
                                 z3="1.302444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.372854"
                                 y3="0.544933"
                                 z3="-1.171132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.457409"
                                 y3="1.949665"
                                 z3="-0.162118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.227642"
                                 y3="0.490015"
                                 z3="1.508983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.734575"
                                 y3="0.646663"
                                 z3="-0.984194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.969936"
                                 y3="1.259682"
                                 z3="1.650497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.582991"
                                 y3="1.434908"
                                 z3="-0.807091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.268814"
                                 y3="0.209503"
                                 z3="0.400219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.106869"
                                 y3="1.119464"
                                 z3="0.612634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.278466"
                                 y3="-2.867226"
                                 z3="-0.623354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.479798"
                                 y3="-4.09458"
                                 z3="-0.114209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.116143"
                                 y3="-0.537122"
                                 z3="-1.643554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9936"
                                 y3="-1.282268"
                                 z3="1.194246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.134584"
                                 y3="0.047828"
                                 z3="1.98865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.973427"
                                 y3="0.358716"
                                 z3="-2.26127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.505874"
                                 y3="-1.102148"
                                 z3="-1.389573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.094479"
                                 y3="-0.71823"
                                 z3="1.349881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.974132"
                                 y3="0.461497"
                                 z3="2.055063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.986568"
                                 y3="0.826799"
                                 z3="-2.171044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.703631"
                                 y3="-0.513963"
                                 z3="-1.239919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.578818"
                                 y3="2.451798"
                                 z3="-0.16528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.60178"
                                 y3="0.129148"
                                 z3="2.485974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.08617"
                                 y3="1.585566"
                                 z3="1.616173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.639892"
                                 y3="1.752688"
                                 z3="-1.01033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.457969"
                                 y3="0.382935"
                                 z3="-1.779112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.634394"
                                 y3="2.313686"
                                 z3="1.679166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.337803"
                                 y3="1.001805"
                                 z3="2.662926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.384435"
                                 y3="1.285048"
                                 z3="-1.556791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.27405"
                                 y3="2.495072"
                                 z3="-0.852214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.220011"
                                 y3="0.728869"
                                 z3="0.624548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.493502"
                                 y3="-0.877134"
                                 z3="0.377777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.50922"
                                 y3="0.084176"
                                 z3="0.642123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.943276"
                                 y3="1.797862"
                                 z3="0.868286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.131475"
                                 y3="-2.74641"
                                 z3="-1.717555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.364303"
                                 y3="-2.95567"
                                 z3="-0.407313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.326049"
                                 y3="-4.195694"
                                 z3="0.980941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.110866"
                                 y3="-5.006189"
                                 z3="-0.613739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.210115"
                                 y3="-3.113939"
                                 z3="-0.125426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C16H27NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27NO3/c18-11-12-20-13-15(7-3-1-4-8-15)14(19)17-16(13)9-5-2-6-10-16/h13,17-18H,1-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,10,11,8,9,20,19,7,12,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,19.1/rA:47OO1ONCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s5;s5;s6;s6;s2s4s6;s8;s9;s10;s11;s13s14;s15s16;s1;s3s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.874602 0.000000 2.839768 7.185130 0.000000 3.619329 2.345107 6.350624 0.000000 2.561412 3.643402 5.340464 1.484548 0.000000 2.490016 2.527405 4.664007 2.378760 2.539400 0.000000 1.460545 3.649863 4.029778 2.344241 1.580459 1.564855 0.000000 2.887346 4.545369 5.615601 2.514980 1.555575 3.445071 2.621832 0.000000 3.459127 4.697443 5.911361 2.495872 1.555791 3.807344 2.594901 2.544362 0.000000 2.803079 3.234426 4.683942 3.345715 3.421861 1.564862 2.609724 3.684006 4.899242 0.000000 3.306422 3.103094 4.632196 3.607159 3.818681 1.558048 2.560455 4.912594 4.771769 2.552752 0.000000 3.674844 1.265119 6.134252 1.386602 2.444265 1.548655 2.419367 3.435891 3.615575 2.543788 2.580758 0.000000 4.405041 5.210456 7.094991 3.113448 2.572918 4.734324 3.995393 1.547188 2.972612 5.009977 6.208992 4.301483 0.000000 4.803328 5.365187 7.330227 3.120062 2.587584 5.018362 3.987523 2.987392 1.548029 5.973859 6.111136 4.466134 2.549010 0.000000 4.286337 3.275471 5.763745 4.306743 4.759041 2.591969 3.988020 5.069724 6.223208 1.546229 2.971357 3.174026 6.246790 7.229651 0.000000 4.628301 3.183224 5.704932 4.536673 5.066388 2.603991 3.965429 6.029864 6.139754 2.985358 1.545643 3.232681 7.255463 7.362029 2.538952 0.000000 4.976543 6.003607 7.521633 3.720639 3.021456 5.519492 4.495476 2.558536 2.556136 6.113051 6.833258 5.067699 1.546636 1.546971 7.420618 8.038038 0.000000 4.766982 3.804129 5.676154 5.104744 5.537843 3.035889 4.455076 6.144122 6.840053 2.552520 2.553177 3.822046 7.415841 8.016336 1.545780 1.545824 8.427646 0.000000 1.475190 6.123471 2.468398 4.616305 3.316745 3.802496 2.484151 3.613312 3.603486 4.268730 4.355730 4.894557 4.951320 4.941893 5.723101 5.783854 5.141677 6.054133 0.000000 2.394826 7.222152 1.463910 5.943562 4.702956 4.748311 3.728614 4.748349 5.117943 4.833383 5.121116 6.044476 6.115421 6.402906 6.163043 6.378490 6.429548 6.392980 1.529899 0.000000 2.099025 4.030619 4.083376 2.848105 2.185643 2.182424 1.114539 3.484011 2.561798 3.493532 2.546914 2.914657 4.708970 4.082172 4.714171 4.075243 4.895131 4.874480 2.574084 3.889299 0.000000 2.593559 5.461599 5.027542 3.448507 2.177573 3.945457 2.840920 1.107306 2.819105 4.105572 5.291465 4.276980 2.182408 3.390777 5.595209 6.518187 2.834159 6.581969 2.959298 3.967222 3.613775 0.000000 2.969833 4.283387 5.617500 2.729809 2.189775 3.211008 2.841208 1.104060 3.504470 3.004587 4.746942 3.282869 2.192374 3.994541 4.293020 5.656472 3.517478 5.524007 4.006625 4.918108 3.885793 1.771480 0.000000 3.874156 4.540716 6.115421 2.687501 2.184108 3.836881 2.792825 3.502074 1.107426 5.172767 4.484778 3.584204 3.975563 2.194420 6.367927 5.843510 3.517754 6.768165 3.995293 5.519061 2.355929 3.825418 4.343055 0.000000 3.236386 5.593134 5.364638 3.434031 2.176976 4.275331 2.812836 2.818438 1.108718 5.259567 5.153890 4.427330 3.384902 2.175403 6.693636 6.621950 2.834033 7.257600 2.943457 4.415364 2.694204 2.640263 3.822993 1.782548 0.000000 2.403961 4.268080 3.747132 4.137153 3.854750 2.170992 2.774073 4.002815 5.232286 1.107189 2.833475 3.476176 5.459866 6.425629 2.183788 3.391784 6.500311 2.823184 3.760679 4.018768 3.592668 4.129740 3.379603 5.545095 5.367984 0.000000 3.010007 3.448969 5.199788 3.167590 3.201845 2.206319 2.875910 3.038925 4.751337 1.106213 3.517345 2.719842 4.237207 5.607432 2.187237 3.993194 5.503680 3.511063 4.452338 5.070300 3.925959 3.548120 2.149934 5.227753 5.140131 1.773193 0.000000 3.788146 3.217943 5.133417 3.611306 3.886564 2.191465 2.797135 5.218315 4.517372 3.513610 1.108372 2.763139 6.390932 5.845728 3.969707 2.186031 6.791337 3.511437 4.601255 5.542644 2.374240 5.622729 5.258464 3.988584 4.951118 3.846514 4.361015 0.000000 2.986836 4.168549 3.669790 4.354950 4.215998 2.164374 2.714410 5.192478 5.094596 2.838210 1.111488 3.503802 6.613957 6.546980 3.401652 2.181447 7.199198 2.840618 3.848493 4.362737 2.618884 5.345973 5.046896 4.866169 5.244740 2.668306 3.847024 1.782923 0.000000 4.580781 2.620906 7.341541 1.021623 2.212870 3.350288 3.331558 2.979525 2.816494 4.226498 4.501509 2.097229 3.061106 2.928553 5.040769 5.300024 3.547359 5.891290 5.494794 6.862621 3.740565 3.995448 3.258194 2.988291 3.871545 5.083100 3.925401 4.401782 5.318830 0.000000 4.946777 6.053368 7.481087 4.102019 3.524721 5.499828 4.797135 2.181524 3.977584 5.510413 7.017375 5.177228 1.106669 3.511057 6.720385 8.010632 2.191293 7.994586 5.448908 6.423403 5.596416 2.499380 2.518134 5.023998 4.211528 5.869934 4.608157 7.307815 7.352148 4.064016 0.000000 4.976938 4.669929 7.770805 2.830448 2.860652 4.744201 4.321003 2.186412 3.393085 5.028573 6.217148 3.981437 1.109836 2.839697 6.064965 7.097367 2.184202 7.277647 5.720668 6.926356 5.038495 3.097774 2.512382 4.216387 4.073703 5.676047 4.235824 6.375846 6.788747 2.489185 1.773009 0.000000 5.368117 4.870365 8.013467 2.859356 2.893839 5.063057 4.332849 3.428006 2.190711 6.055739 6.134953 4.188811 2.848022 1.110378 7.142330 7.232726 2.183257 7.940232 5.726477 7.208705 4.444322 4.096510 4.263449 2.507013 3.095143 6.675256 5.687972 5.819070 6.740230 2.334714 3.855059 2.689434 0.000000 5.531817 6.278661 7.843963 4.108113 3.535663 5.906689 4.775275 3.984842 2.183552 6.954017 6.859739 5.406501 3.512369 1.106682 8.228285 8.167528 2.194389 8.922969 5.419185 6.870341 4.667696 4.205576 5.035198 2.531010 2.483523 7.344232 6.649420 6.471683 7.237656 3.895402 4.357571 3.854363 1.771016 0.000000 4.916337 2.608068 6.704319 4.047317 4.819230 2.874276 4.340448 5.171449 6.261826 2.184090 3.364683 2.874387 6.141515 7.101846 1.106497 2.802421 7.329227 2.175279 6.374025 6.994594 5.050660 5.880847 4.408524 6.370319 6.892564 3.097168 2.515626 4.177874 4.064659 4.601327 6.656802 5.767060 6.849436 8.123367 0.000000 4.816162 4.247510 6.062023 5.153382 5.497134 3.537150 4.777167 5.537470 7.013258 2.174204 3.979932 4.144392 6.685700 7.965309 1.107628 3.505526 7.975475 2.192944 6.232691 6.469452 5.594029 5.983132 4.622442 7.271206 7.416059 2.495689 2.499674 5.022323 4.234610 5.854433 6.996474 6.534822 7.921165 8.993818 1.784264 0.000000 5.318455 4.129462 5.948496 5.478156 5.942212 3.545024 4.734161 6.989007 6.877400 3.983843 2.177834 4.219995 8.244681 8.164173 3.505445 1.107619 8.936745 2.193369 6.313108 6.802031 4.641783 7.405312 6.675360 6.463497 7.294040 4.207822 5.035265 2.517353 2.482328 6.233618 9.025502 8.122066 8.056496 8.891082 3.819968 4.356797 0.000000 5.232340 2.497207 6.655684 4.307664 5.140562 2.893766 4.326982 6.149878 6.185104 3.395128 2.171844 2.950791 7.201910 7.249473 2.807532 1.105182 7.980427 2.175239 6.436380 7.195555 4.448910 6.797384 5.787535 5.838276 6.829075 4.070125 4.228157 2.485972 3.087067 4.901436 8.001133 6.882771 6.955482 8.068729 2.617240 3.819702 1.787048 0.000000 6.069731 6.666646 8.619630 4.494301 4.025753 6.477018 5.547957 3.519201 3.516193 7.039328 7.804479 5.860229 2.192900 2.191193 8.271008 8.946559 1.106725 9.335063 6.237630 7.503282 5.934775 3.844341 4.360654 4.359503 3.843936 7.491460 6.362804 7.730440 8.234377 4.104948 2.538355 2.504102 2.493553 2.545184 8.081803 8.801458 9.864733 8.800532 0.000000 4.884762 6.775401 7.168244 4.446162 3.430421 5.914163 4.691068 2.835695 2.841680 6.453208 7.181103 5.726587 2.179708 2.180113 7.866937 8.484055 1.109851 8.832211 4.767521 5.943713 5.044821 2.660877 3.838333 3.852619 2.669236 6.661211 5.873691 7.168764 7.385632 4.457811 2.500453 3.095012 3.093777 2.498241 7.917187 8.371479 9.339987 8.556840 1.779876 0.000000 4.601992 4.733947 4.967602 5.704694 5.875060 3.426925 4.606301 6.408173 7.142106 2.823699 2.839762 4.532552 7.795844 8.421488 2.183581 2.186915 8.782261 1.111115 5.764906 5.854082 4.990937 6.667734 5.802325 7.108430 7.399101 2.641165 3.825653 3.850866 2.675818 6.581925 8.318060 7.803390 8.480717 9.293122 3.092110 2.509563 2.508563 3.093721 9.750583 9.057759 0.000000 5.866476 4.318877 6.679760 5.941744 6.521100 4.046812 5.519682 7.102063 7.832001 3.513302 3.512282 4.605190 8.299690 8.947739 2.189877 2.188378 9.359731 1.106869 7.159234 7.457131 5.921377 7.596953 6.423256 7.726969 8.306493 3.831227 4.352978 4.350013 3.847736 6.635782 8.855479 8.066995 8.786468 9.868847 2.500907 2.536135 2.540921 2.496505 10.222258 9.820844 1.782210 0.000000 2.122555 6.160639 2.713335 4.752961 3.569541 3.935444 2.625698 4.253533 3.560529 4.721313 4.171712 4.981896 5.520076 5.003308 6.083691 5.666535 5.508172 6.191795 1.110621 2.182186 2.224353 3.753639 4.748679 3.651057 2.906706 4.298552 5.074020 4.178466 3.640025 5.614777 6.162914 6.213693 5.749003 5.339957 6.692706 6.728567 6.055736 6.310273 6.592132 5.187667 5.925905 7.286294 0.000000 2.141560 6.501448 3.433086 4.669191 3.219973 4.396446 2.930617 3.243933 3.237516 4.863365 5.177256 5.238422 4.360845 4.350607 6.386658 6.626667 4.371111 6.897879 1.110648 2.187175 3.093443 2.400267 3.848949 3.846212 2.388213 4.478509 4.817531 5.352210 4.816975 5.417131 4.784717 5.261383 5.264083 4.753828 6.936071 6.870064 7.235536 7.170972 5.432039 3.837781 6.696286 8.000548 1.811184 0.000000 2.638981 7.421594 2.131839 6.119951 4.882223 4.999733 4.084624 4.580004 5.473422 4.773621 5.594137 6.252142 5.904525 6.618070 6.099145 6.745992 6.391851 6.533082 2.168877 1.110503 4.507459 3.730191 4.599609 6.045012 4.817588 3.918701 4.823192 6.157741 4.913274 7.009386 6.033011 6.743124 7.421395 7.174159 6.941758 6.238087 7.276614 7.537740 7.425437 5.882578 5.994248 7.566650 3.097036 2.514398 0.000000 3.371148 8.174922 2.061339 6.781660 5.466214 5.730311 4.595733 5.520321 5.620227 5.919210 6.020152 6.979109 6.771990 6.846852 7.249978 7.319888 6.885721 7.415906 2.174128 1.103029 4.586187 4.643832 5.819507 5.986722 4.763484 5.116358 6.145187 6.321962 5.224426 7.660138 7.054335 7.657988 7.740019 7.160657 8.075034 7.566085 7.663707 8.144416 7.927326 6.263578 6.843575 8.476066 2.526606 2.534436 1.801724 0.000000 2.369355 6.350383 0.993073 5.721150 4.869827 3.843124 3.463328 5.194967 5.652549 3.763564 3.808849 5.358490 6.725249 7.086533 4.781191 4.800153 7.300554 4.697245 2.549870 1.988914 3.650947 4.771559 5.064889 5.841505 5.280712 2.815906 4.366455 4.445666 2.871503 6.733129 7.149486 7.291718 7.660920 7.708836 5.735475 5.097640 5.111512 5.755101 8.398596 7.084842 4.012849 5.708189 2.855345 3.589007 2.438021 2.868084 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H27NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.049576"
                                 y3="1.66896"
                                 z3="0.220283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.11776"
                                 y3="-3.042827"
                                 z3="-0.427629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.424649"
                                 y3="4.129395"
                                 z3="-0.125716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.862792"
                                 y3="-1.791836"
                                 z3="-0.318256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.38907"
                                 y3="-0.40919"
                                 z3="-0.194959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.147645"
                                 y3="-0.525768"
                                 z3="-0.201137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0716"
                                 y3="0.406949"
                                 z3="-0.504864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.964566"
                                 y3="-0.139575"
                                 z3="1.224874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.488935"
                                 y3="-0.152013"
                                 z3="-1.264838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.713929"
                                 y3="-0.339904"
                                 z3="1.24578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.280961"
                                 y3="-0.283836"
                                 z3="-1.242568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.516443"
                                 y3="-1.933664"
                                 z3="-0.334352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.252032"
                                 y3="-0.95436"
                                 z3="1.493848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.788944"
                                 y3="-0.948977"
                                 z3="-0.997968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.990918"
                                 y3="-1.173181"
                                 z3="1.502243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.5717"
                                 y3="-1.088562"
                                 z3="-0.967941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.334218"
                                 y3="-0.677699"
                                 z3="0.424074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.091637"
                                 y3="-0.845949"
                                 z3="0.46746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.651738"
                                 y3="2.819218"
                                 z3="-0.380757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.004039"
                                 y3="4.063352"
                                 z3="0.221472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.071075"
                                 y3="0.626479"
                                 z3="-1.597569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.185897"
                                 y3="0.941571"
                                 z3="1.315781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.197908"
                                 y3="-0.367153"
                                 z3="1.986051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.08407"
                                 y3="-0.39924"
                                 z3="-2.265515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.727718"
                                 y3="0.930681"
                                 z3="-1.268266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.938251"
                                 y3="0.736151"
                                 z3="1.378645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.940032"
                                 y3="-0.593772"
                                 z3="1.994339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.902812"
                                 y3="-0.515516"
                                 z3="-2.258352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.515283"
                                 y3="0.80254"
                                 z3="-1.225675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.466991"
                                 y3="-2.61471"
                                 z3="-0.357431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.638609"
                                 y3="-0.71069"
                                 z3="2.501766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.012088"
                                 y3="-2.037869"
                                 z3="1.506964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.597125"
                                 y3="-2.036048"
                                 z3="-1.118066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.547385"
                                 y3="-0.686407"
                                 z3="-1.759919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.750678"
                                 y3="-2.251808"
                                 z3="1.44584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.35308"
                                 y3="-0.968001"
                                 z3="2.528683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.342762"
                                 y3="-0.805758"
                                 z3="-1.711114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.357138"
                                 y3="-2.164805"
                                 z3="-1.09868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.231356"
                                 y3="-1.297202"
                                 z3="0.614333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.654685"
                                 y3="0.38247"
                                 z3="0.495561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.401142"
                                 y3="0.21529"
                                 z3="0.579506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.989435"
                                 y3="-1.465286"
                                 z3="0.655976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.514806"
                                 y3="2.803098"
                                 z3="-1.482786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.736975"
                                 y3="2.791562"
                                 z3="-0.146163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.137859"
                                 y3="4.059232"
                                 z3="1.322864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.453361"
                                 y3="4.976341"
                                 z3="-0.19555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.813943"
                                 y3="3.246438"
                                 z3="0.10887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a47" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                        </bondArray>
                        <formula concise="C16H27NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H27NO3/c18-11-12-20-13-15(7-3-1-4-8-15)14(19)17-16(13)9-5-2-6-10-16/h13,17-18H,1-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,13,14,10,11,8,9,20,19,7,12,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:14.3,19.1/rA:47OO1ONCCCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s5s6;s5;s5;s6;s6;s2s4s6;s8;s9;s10;s11;s13s14;s15s16;s1;s3s19;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4018854 0.2832600 0.1954734</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= 15225 NPrTT= 75967 LenC2= 13928 LenP2D= 44490.</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= 254 RedAO= T EigKep= 1.23D-03 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 248 248 248 248 248 MxSgAt= 47 MxSgA2= 47.</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">-904.695769853670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.666401734109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029368119561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.996503399955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330101665846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.739757191682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.256746208273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.110484496817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.370727305135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.151742180273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041257683456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153616493414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001874313140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153757418913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140925499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153777034568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019615655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153779325352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002290784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153782129645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002804293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153781804151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000325494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153782364046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000559894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153782377294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153782378994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153782379152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-905.153782379135</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">-905.153782379</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.005591231406e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.625315111975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.061714593184e+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">IVT=      215668 IEndB=      215668 NGot=   402653184 MDV=   402518927</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518927 LenY=   402453970</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">Fock matrices will be formed incrementally for  20 cycles.</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652456 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 830000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.98D+02 6.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 4.82D+01 2.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.01D-01 3.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 4.76D-05 5.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.43D-09 4.67D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.57D-13 8.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.09D-16 1.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 635 with 144 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 181.24 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">213.107 -6.904 179.631 -0.156 0.240 150.986</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">313.740 -22.001 308.563 -1.088 3.521 254.237</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">PT7862.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T23:49:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.78249 -18.75578 -18.72784 -14.02188 -9.99214 -9.96270 -9.95836 -9.95750 -9.94989 -9.92032 -9.90809 -9.90674 -9.90214 -9.90191 -9.90015 -9.89199 -9.89043 -9.87884 -9.87804 -9.87563 -0.95607 -0.94003 -0.92147 -0.85847 -0.75843 -0.75275 -0.70784 -0.68366 -0.67860 -0.67512 -0.66192 -0.61103 -0.57758 -0.56979 -0.56109 -0.54479 -0.53141 -0.52147 -0.50966 -0.47711 -0.45976 -0.45223 -0.44257 -0.43663 -0.41680 -0.41531 -0.41147 -0.40446 -0.39645 -0.39003 -0.38272 -0.37079 -0.36666 -0.36066 -0.35585 -0.34635 -0.34348 -0.33992 -0.33812 -0.32705 -0.32342 -0.31456 -0.31119 -0.30698 -0.29521 -0.28873 -0.28589 -0.27919 -0.27854 -0.27272 -0.26853 -0.25575 -0.25209 -0.22515 -0.21716 -0.21276 -0.19173</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.01910 0.02093 0.04809 0.06064 0.06742 0.08066 0.08221 0.08733 0.09013 0.09918 0.10188 0.10400 0.11028 0.11642 0.11929 0.12354 0.12636 0.13024 0.13494 0.13848 0.14652 0.15128 0.16201 0.16563 0.16812 0.17096 0.17369 0.17635 0.18226 0.18496 0.18986 0.19123 0.19655 0.19850 0.20221 0.20568 0.20901 0.21020 0.21220 0.21911 0.21990 0.22234 0.22921 0.23390 0.24461 0.25303 0.25575 0.26459 0.27697 0.28227 0.28352 0.28858 0.30086 0.30545 0.31337 0.31874 0.32168 0.32901 0.33607 0.34094 0.34527 0.34680 0.35168 0.35751 0.36682 0.37125 0.38158 0.38234 0.38415 0.40017 0.41170 0.42050 0.42810 0.43440 0.44296 0.44949 0.45775 0.46205 0.46494 0.48410 0.48882 0.50025 0.50649 0.51617 0.53091 0.53665 0.54553 0.55701 0.56484 0.58093 0.60305 0.61275 0.64483 0.66531 0.69438 0.69849 0.70896 0.73103 0.74011 0.75717 0.78211 0.80234 0.82708 0.83178 0.84589 0.84753 0.85175 0.86360 0.86806 0.88762 0.90195 0.91068 0.92715 0.94611 0.95107 0.95591 0.96724 0.98262 0.99588 1.01625 1.02397 1.03850 1.04394 1.04509 1.05763 1.08049 1.08834 1.10225 1.10733 1.11848 1.12769 1.13593 1.14493 1.15129 1.16425 1.17207 1.18004 1.19321 1.20016 1.21519 1.22911 1.24991 1.26424 1.28034 1.29831 1.32317 1.34932 1.36963 1.40362 1.44037 1.45742 1.48740 1.51174 1.54920 1.64031 1.77618 1.81058 22.41523 22.47757 22.50284 22.53957 22.57938 22.59119 22.59865 22.62428 22.64153 22.65473 22.66831 22.68765 22.69396 22.70326 22.71872 22.74711 31.52946 41.48062 41.54912 41.59802</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.298298 -0.264064 -0.439538 -0.455950 0.439539 0.228729 -0.188009 -0.438819 -0.490002 -0.454608 -0.488078 0.081586 -0.421301 -0.423055 -0.414112 -0.422211 -0.385113 -0.391150 -0.243248 -0.332355 0.206442 0.205064 0.223399 0.217422 0.203331 0.216219 0.201360 0.202673 0.198961 0.306440 0.209456 0.200862 0.192958 0.210453 0.238659 0.189782 0.188300 0.252231 0.208408 0.192486 0.179129 0.204450 0.208070 0.181038 0.203122 0.211493 0.347847</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 C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.298298 -0.264064 -0.091690 -0.149511 0.439539 0.228729 0.018433 -0.010356 -0.069249 -0.037029 -0.086444 0.081586 -0.010983 -0.019645 0.014330 0.018320 0.015781 -0.007570 0.145860 0.082261</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">-1.89730254e+00 5.33163985e-01 2.04746944e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.13107145e+02 -6.90408187e+00 1.79630872e+02 -1.56266523e-01 2.39634330e-01 1.50985959e+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">-14.2531 -6.8629 -0.0009 -0.0006 -0.0005 9.3909 28.1976 43.1472 50.2470</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">28.1958 43.1004 50.1826 74.9785 79.8211 104.2556 107.6081 133.9573 146.7943 194.0171 212.2086 223.4864 233.8867 245.9206 259.1584 266.1975 284.0941 310.7099 339.6323 368.6698 384.8588 409.3606 428.6828 435.1292 458.7805 469.1674 484.5616 492.6194 557.6462 582.9270 586.4621 624.1418 668.2662 712.5075 729.3944 758.8072 775.6414 782.6509 813.0454 828.2890 841.3318 845.5031 850.9548 874.6201 903.4095 917.2041 921.6768 930.1318 939.7060 949.9014 973.3393 980.8772 988.3660 1028.6647 1050.5598 1053.1899 1055.3040 1065.4885 1078.0286 1089.5255 1097.6804 1099.9467 1102.1310 1128.4976 1136.7288 1142.7372 1153.0371 1166.4611 1174.4339 1187.7513 1210.9095 1212.6523 1238.1928 1255.0188 1260.5362 1266.2970 1271.3581 1274.6728 1306.2042 1310.6951 1314.1226 1317.1802 1323.8756 1328.9438 1332.8396 1336.6543 1339.4017 1341.2659 1345.2554 1348.5917 1352.8833 1359.6876 1373.1629 1378.9623 1382.8760 1445.9993 1454.1855 1454.6627 1458.5056 1460.3332 1460.8009 1462.1845 1466.3042 1468.2922 1470.5472 1471.9550 1478.3840 1640.2393 2918.9489 2944.9310 2949.4017 2955.2451 2962.4716 2967.0998 2967.4631 2969.8979 2974.4113 2981.5853 2987.9851 2989.4647 2995.3511 3010.2744 3013.8835 3028.4078 3028.5730 3032.7506 3035.5633 3037.8161 3042.8028 3052.0419 3060.2886 3064.1554 3080.5358 3532.3028 3548.8732</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.3425 4.7365 4.5532 3.4504 3.4196 3.0098 3.5743 3.2399 3.6111 3.0394 2.3114 2.8508 2.7246 2.9729 2.7287 2.5686 3.5760 2.6935 1.7068 2.0236 3.0838 3.0089 2.9546 2.0653 1.5725 2.6772 1.8371 1.6760 3.3577 1.7928 2.0974 3.1857 3.2426 5.1348 4.5949 2.5343 1.7421 1.5981 2.1606 2.4152 1.8690 1.9437 2.1495 2.6868 2.4962 2.1116 1.4006 1.7106 1.8595 2.3294 2.4895 2.3329 1.9554 3.3154 2.4224 1.9258 1.5553 3.1375 1.5090 2.6039 2.0745 1.6035 1.5793 2.4761 1.9959 1.8053 2.5104 1.9734 1.6339 1.2806 1.2374 1.7863 1.6377 1.3415 1.2894 1.3329 1.2669 1.5005 1.6323 1.3276 1.7255 1.4008 1.2264 1.2952 1.3974 1.4612 1.4146 1.4271 1.5228 1.4335 1.4302 1.4245 1.7481 1.3800 1.3685 1.0889 1.0907 1.0844 1.0902 1.0849 1.0847 1.0887 1.0832 1.0837 1.0855 1.0974 1.0911 7.8609 1.0832 1.0550 1.0619 1.0642 1.0664 1.0700 1.0655 1.0605 1.0604 1.0598 1.0639 1.0626 1.0635 1.1041 1.0981 1.0956 1.0955 1.0948 1.1008 1.1009 1.1020 1.1023 1.1011 1.0993 1.0962 1.0652 1.0777</array>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.943</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.770</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.747</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.735</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.703</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0095</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7734 2.1943 -1.0542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.9736 -15.9850 6.0114 -1.7734 2.1943 -1.0542</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.763E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4112643</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4311228</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C16H27N1O3)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8418401 -0.6990133 -0.0586976</array>
                  <array dataType="xsd:double"
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      </module>
   </module>
</module>
