<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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="-0.03062"
                        y3="-1.30668"
                        z3="1.04432"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.40864"
                        y3="-0.7793"
                        z3="-0.78925"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.45417"
                        y3="0.41023"
                        z3="1.11391"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.3590"
                        y3="1.55009"
                        z3="-0.74879"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.74736"
                        y3="1.13482"
                        z3="-0.2170"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.22101"
                        y3="1.15171"
                        z3="1.6934"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5287"
                        y3="1.86698"
                        z3="0.51756"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.19577"
                        y3="-1.09945"
                        z3="0.93371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.70733"
                        y3="0.44088"
                        z3="-1.60596"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.65448"
                        y3="-1.53584"
                        z3="-0.44183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3997"
                        y3="-1.66027"
                        z3="-1.46401"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.00929"
                        y3="-1.04555"
                        z3="-1.39099"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.32175"
                        y3="-0.38996"
                        z3="-0.03036"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.79077"
                        y3="-0.0508"
                        z3="0.0833"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.66134"
                        y3="-0.87255"
                        z3="0.81144"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.28812"
                        y3="1.09718"
                        z3="-0.54952"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.01646"
                        y3="-0.55125"
                        z3="0.9063"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.64419"
                        y3="1.41667"
                        z3="-0.45784"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.51764"
                        y3="0.59595"
                        z3="0.27255"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.98045"
                        y3="0.94039"
                        z3="0.36917"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.77177"
                        y3="0.29895"
                        z3="-0.77061"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.31651"
                        y3="0.52719"
                        z3="1.80789"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.44878"
                        y3="2.45624"
                        z3="-1.38808"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.36901"
                        y3="2.0283"
                        z3="-0.03609"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.30563"
                        y3="0.50787"
                        z3="-0.92667"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.53453"
                        y3="1.87586"
                        z3="2.46232"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.52689"
                        y3="0.45197"
                        z3="2.18754"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.48171"
                        y3="1.50803"
                        z3="0.40752"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.47572"
                        y3="2.9528"
                        z3="0.68955"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.49208"
                        y3="-1.43852"
                        z3="1.71973"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.13947"
                        y3="-1.65035"
                        z3="1.11429"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.75151"
                        y3="0.83121"
                        z3="-2.01924"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.35754"
                        y3="0.21966"
                        z3="-2.47994"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.44897"
                        y3="-1.41316"
                        z3="-1.21055"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.43932"
                        y3="-2.62634"
                        z3="-0.39644"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.64969"
                        y3="-1.88358"
                        z3="-2.5228"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.38318"
                        y3="-2.63735"
                        z3="-0.92777"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.15067"
                        y3="-0.29588"
                        z3="-2.19127"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.75023"
                        y3="-1.84658"
                        z3="-1.58874"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.32105"
                        y3="0.52081"
                        z3="0.12928"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.94987"
                        y3="-1.39292"
                        z3="1.12008"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.26249"
                        y3="-1.75937"
                        z3="1.31076"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.6198"
                        y3="1.74483"
                        z3="-1.11301"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.68479"
                        y3="-1.19508"
                        z3="1.47412"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.02387"
                        y3="2.30646"
                        z3="-0.95488"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.3907"
                        y3="0.60928"
                        z3="1.34533"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.12041"
                        y3="2.04059"
                        z3="0.35283"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.41068"
                        y3="0.63941"
                        z3="-1.74847"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.83668"
                        y3="0.5451"
                        z3="-0.70302"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.67941"
                        y3="-0.79386"
                        z3="-0.75437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
               </bondArray>
               <formula concise="C19H29NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H29NO/c1-2-15-5-7-18(8-6-15)19(21)10-12-20-11-9-16-3-4-17(13-16)14-20/h5-8,16-17,19,21H,2-4,9-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,6,7,17,18,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,18.3/rA:50ONCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s21;s21;s21;/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-24721.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=000262133.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">000262133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">13 41 9 10 11 5 6 8 22 5 7 9 23 24 25 7 26 27 28 29 10 30 31 32 33 34 35 12 36 37 13 38 39 14 40 15 16 17 42 18 43 19 44 19 45 20 21 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4422 0.9872 1.4984 1.4984 1.4998 1.5435 1.5512 1.5422 1.1131 1.5436 1.5471 1.5459 1.1126 1.1034 1.0993 1.5406 1.1018 1.1025 1.1123 1.1006 1.5413 1.1081 1.1076 1.1121 1.1116 1.1123 1.1124 1.539 1.1106 1.1147 1.5423 1.1056 1.1089 1.5119 1.1261 1.4012 1.402 1.3959 1.0931 1.3962 1.0879 1.4032 1.0879 1.4036 1.0876 1.5059 1.5286 1.1094 1.1092 1.0966 1.0951 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="100">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 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">13 9 9 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 24 3 3 3 7 7 26 4 4 4 6 6 28 3 3 3 10 10 30 2 2 2 4 4 32 2 2 2 8 8 34 2 2 2 12 12 36 11 11 11 13 13 38 1 1 1 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 19 21 21 46 20 20 20 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">41 10 11 11 6 8 22 8 22 22 7 9 23 9 23 23 4 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 4 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 12 14 40 14 40 40 15 16 16 17 42 42 18 43 43 19 44 44 19 45 45 18 20 20 21 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">108.2524 111.827 111.5435 111.5353 104.4026 112.9938 109.9456 112.2322 109.4359 107.7896 104.8221 112.157 110.1502 111.9991 110.2927 107.4453 104.626 110.2297 112.6688 110.2044 112.8174 106.3535 107.0996 110.405 111.3793 110.8163 110.7209 106.4693 106.7658 110.9844 110.8431 110.4062 111.1241 106.7699 116.1224 108.8478 108.9712 108.8684 107.6929 105.8563 111.4757 108.4852 112.5266 108.4534 109.4012 106.2851 110.8528 112.2073 110.0956 109.5556 108.0024 105.9306 111.0958 113.3036 107.9639 109.368 108.2843 106.6018 113.3984 110.7053 108.3444 108.9313 109.2081 105.9773 110.2605 106.4209 107.0504 111.0086 110.683 111.2552 120.7424 119.6304 119.6271 120.2302 119.1088 120.6577 120.1494 120.2182 119.6323 120.2797 119.71 120.0102 120.3172 119.7521 119.9307 119.3958 120.3292 120.2744 111.0409 110.328 110.3954 109.84 109.8714 105.2082 111.355 111.2885 111.3122 107.7863 107.1465 107.7536</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">41 41 41 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 5 6 6 6 22 22 22 7 7 7 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 7 7 7 23 23 23 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 1 1 12 12 40 40 13 13 16 16 13 13 15 15 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 17 18 18 18 19 19 19 46 46 46 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">12 14 40 4 32 33 4 32 33 8 34 35 8 34 35 12 36 37 12 36 37 4 24 25 4 24 25 4 24 25 7 26 27 7 26 27 7 26 27 10 30 31 10 30 31 10 30 31 3 24 25 3 24 25 3 24 25 6 28 29 6 28 29 6 28 29 2 32 33 2 32 33 2 32 33 4 28 29 4 28 29 4 28 29 2 34 35 2 34 35 2 34 35 13 38 39 13 38 39 13 38 39 1 14 40 1 14 40 1 14 40 15 16 15 16 15 16 17 42 17 42 18 43 18 43 19 44 19 44 19 45 19 45 18 20 18 20 17 20 17 20 21 46 47 21 46 47 48 49 50 48 49 50 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">71.7434 -167.7798 -48.7214 -72.9767 167.6711 50.3645 161.3444 41.9923 -75.3143 93.5381 -29.3083 -147.0213 -140.7785 96.3751 -21.3379 -73.3201 50.267 168.0871 160.84 -75.5729 42.2472 -33.9192 84.5426 -156.83 88.3114 -153.2268 -34.5994 -151.2201 -32.7584 85.869 21.0723 -99.6674 142.2682 -101.6567 137.6037 19.5393 138.724 17.9843 -100.08 -26.1497 -149.3788 95.62 91.5834 -31.6458 -146.6469 -147.8407 88.9302 -26.071 33.9214 -84.5576 156.7357 -87.8237 153.6973 34.9906 152.5574 34.0785 -84.6282 -20.7133 -141.0826 100.4478 101.1351 -19.2342 -137.7038 -139.253 100.3776 -18.092 64.8966 -175.7324 -60.2056 -52.6472 66.7238 -177.7493 -173.9153 -54.5443 60.9825 -0.246 120.4934 -121.2282 120.2323 -119.0284 -0.75 -121.857 -1.1177 117.1607 -54.7225 69.6462 -175.4118 68.4959 -167.1353 -52.1934 -177.1672 -52.7985 62.1435 -40.2796 82.5038 -161.6889 -166.0876 -43.3042 72.5031 78.1201 -159.0965 -43.2892 -51.0834 -168.7646 67.1744 -174.8412 67.4776 -56.5834 69.8405 -47.8408 -171.9017 -19.0908 161.0565 100.9027 -78.95 -135.3628 44.7845 -179.8224 0.8278 0.0303 -179.3195 179.6453 -0.4661 -0.2091 179.6795 0.0588 -179.9791 179.3985 -0.6395 0.2995 -179.736 -179.5898 0.3747 0.0297 179.7333 -179.9323 -0.2286 -0.2087 -179.9126 179.8268 0.123 -89.8073 32.2188 148.0806 89.8937 -148.0802 -32.2184 -59.8339 179.8775 59.6595 177.8563 57.5677 -62.6503 62.5825 -57.7061 -177.9241</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 84783 LenC2= 14670 LenP2D= 45955.</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= 268 RedAO= T EigKep= 7.36D-04 NBF= 268</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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 300</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="144">0.00071 0.00298 0.00387 0.00413 0.00601 0.00641 0.00729 0.00863 0.01070 0.01195 0.01310 0.01438 0.01533 0.01859 0.02051 0.02079 0.02083 0.02099 0.02104 0.02109 0.02114 0.02119 0.02432 0.03209 0.03587 0.03657 0.03702 0.03802 0.04144 0.04150 0.04264 0.04488 0.04667 0.04771 0.04836 0.04913 0.05027 0.05140 0.05237 0.05268 0.05465 0.05475 0.05527 0.05536 0.05588 0.05671 0.05944 0.06171 0.06912 0.07086 0.07231 0.07352 0.07366 0.07513 0.08282 0.08518 0.08587 0.08839 0.08941 0.09261 0.09299 0.09589 0.09709 0.09810 0.10196 0.12825 0.12966 0.13083 0.14748 0.15281 0.15644 0.15950 0.15977 0.15997 0.15999 0.16000 0.16004 0.16030 0.16639 0.18461 0.18707 0.20661 0.21538 0.21923 0.22009 0.22969 0.23024 0.23871 0.24743 0.24923 0.25198 0.25369 0.26339 0.26548 0.26730 0.27272 0.27934 0.28150 0.28235 0.28441 0.28891 0.29880 0.30955 0.31112 0.31507 0.31809 0.32134 0.32292 0.32304 0.32325 0.32349 0.32377 0.32493 0.32525 0.32657 0.32666 0.32685 0.32724 0.32836 0.32879 0.33132 0.33307 0.33387 0.33481 0.33560 0.33726 0.34010 0.34052 0.34169 0.34449 0.34611 0.35049 0.35074 0.35257 0.36092 0.40448 0.41648 0.41673 0.45179 0.45220 0.45598 0.46883 0.48463 0.63190</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.53369470D-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">0.00101194 0.00000039</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="308">2.76195 1.93646 2.82576 2.83214 2.84520 2.93794 2.96501 2.94228 2.09204 2.93716 2.94279 2.92416 2.09539 2.09291 2.09124 2.95265 2.08946 2.08635 2.08745 2.09044 2.92120 2.09315 2.09730 2.08885 2.11573 2.10810 2.09111 2.93035 2.10822 2.08580 2.97736 2.09183 2.09002 2.87838 2.10839 2.67320 2.67825 2.66994 2.06700 2.66780 2.07530 2.68054 2.07467 2.68181 2.07440 2.87793 2.93450 2.09191 2.09256 2.08871 2.09000 2.08845 1.79674 1.94637 1.93910 1.93962 1.81177 1.97144 1.92459 1.97993 1.90984 1.86640 1.79356 2.00242 1.92317 1.97431 1.93285 1.83966 1.82441 1.91302 1.97978 1.89795 1.97835 1.86911 1.86612 1.92816 1.93642 1.93077 1.93874 1.86462 1.84988 1.95626 1.91084 1.94953 1.92756 1.87036 2.03924 1.89471 1.90571 1.90181 1.85548 1.85879 2.02281 1.87936 1.90658 1.88070 1.90115 1.86705 2.00453 1.90937 1.88471 1.92080 1.88143 1.85675 1.99084 1.93707 1.85267 1.91123 1.88896 1.87839 1.97803 1.94269 1.86496 1.90397 1.91110 1.85885 1.93906 1.91446 1.90472 1.94581 1.87306 1.88511 2.11218 2.09888 2.07194 2.10092 2.06309 2.11892 2.10653 2.09093 2.08566 2.11755 2.08518 2.08041 2.11145 2.08844 2.08323 2.05788 2.11485 2.11012 1.96146 1.91748 1.91786 1.90123 1.90023 1.86284 1.93390 1.93835 1.93385 1.88857 1.87822 1.88896 0.90855 3.06781 -1.15335 -1.18716 2.98936 0.96766 2.92170 0.81504 -1.20667 1.53028 -0.63941 -2.65329 -2.57887 1.53463 -0.47925 -1.17383 0.99495 3.03104 2.93122 -1.18318 0.85290 -0.61053 1.42114 -2.77404 1.54139 -2.71012 -0.62212 -2.65467 -0.62299 1.46501 0.27937 -1.82268 2.39590 -1.86698 2.31415 0.24955 2.33377 0.23172 -1.83288 -0.56947 -2.72757 1.53580 1.48625 -0.67185 -2.69167 -2.68982 1.43527 -0.58455 0.70617 -1.33593 2.87060 -1.44409 2.79700 0.72034 2.76653 0.72443 -1.35223 -0.52317 -2.65417 1.55599 1.64577 -0.48524 -2.55826 -2.57670 1.57549 -0.49754 1.07193 -3.10531 -1.08572 -0.97811 1.12783 -3.13576 -3.09238 -0.98644 1.03315 0.15240 2.28769 -1.91573 2.25278 -1.89511 0.18465 -1.96267 0.17263 2.25239 -0.86478 1.29887 -2.96620 1.28968 -2.82986 -0.81174 -2.99641 -0.83277 1.18535 -0.66533 1.48848 -2.77189 -2.84791 -0.69409 1.32872 1.39230 -2.73708 -0.71426 -0.42936 -2.57062 1.65159 -2.60429 1.53764 -0.52334 1.65089 -0.49037 -2.55134 -0.30104 2.86196 1.85426 -1.26593 -2.37521 0.78779 -3.10922 0.05648 0.01129 -3.10619 3.10736 -0.04555 -0.01332 3.11695 0.00007 -3.13175 3.11676 -0.01506 0.00399 3.13345 -3.12631 0.00315 -0.00938 3.10463 3.12247 -0.04671 0.00734 -3.10674 -3.12215 0.04695 -1.58401 0.53582 2.58035 1.52917 -2.63418 -0.58966 -1.03988 -3.13944 1.04372 3.11421 1.01465 -1.08538 1.08899 -1.01057 -3.11059</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">0.000090 0.000014 0.005265 0.001012</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">-2.522402e-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="52">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 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">13 41 9 10 11 5 6 8 22 5 7 9 23 24 25 7 26 27 28 29 10 30 31 32 33 34 35 12 36 37 13 38 39 14 40 15 16 17 42 18 43 19 44 19 45 20 21 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4614 1.0246 1.4953 1.4988 1.5057 1.5547 1.569 1.557 1.1071 1.5543 1.5572 1.5475 1.1088 1.1075 1.1066 1.5625 1.1057 1.104 1.1046 1.1062 1.5458 1.1076 1.1098 1.1054 1.1196 1.1155 1.1066 1.5506 1.1156 1.1038 1.5755 1.1069 1.106 1.5232 1.1158 1.4146 1.4173 1.4129 1.0938 1.4117 1.0982 1.4185 1.0979 1.4192 1.0977 1.5229 1.5528 1.107 1.1073 1.1053 1.106 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">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 A99 A100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">13 9 9 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 24 3 3 3 7 7 26 4 4 4 6 6 28 3 3 3 10 10 30 2 2 2 4 4 32 2 2 2 8 8 34 2 2 2 12 12 36 11 11 11 13 13 38 1 1 1 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 19 21 21 46 20 20 20 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">41 10 11 11 6 8 22 8 22 22 7 9 23 9 23 23 4 24 25 24 25 25 7 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 4 32 33 32 33 33 8 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 12 14 40 14 40 40 15 16 16 17 42 42 18 43 43 19 44 44 19 45 45 18 20 20 21 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="100">102.9759 111.5126 111.104 111.1248 103.8078 112.9552 110.2662 113.4419 109.4216 106.9438 102.7636 114.7194 110.1878 113.1346 110.7452 105.401 104.5307 109.6074 113.4362 108.7481 113.3457 107.092 106.9221 110.4807 110.9504 110.6277 111.0754 106.8304 105.9901 112.0963 109.479 111.7002 110.4359 107.1623 116.8291 108.5585 109.1838 108.9757 106.3156 106.5049 115.9031 107.6824 109.2364 107.7591 108.9197 106.9753 114.8659 109.3949 107.9858 110.0465 107.8026 106.3738 114.0742 110.976 106.1558 109.5131 108.2259 107.6153 113.3181 111.3178 106.8648 109.0926 109.4946 106.499 111.0942 109.6989 109.1485 111.4817 107.3086 108.0056 121.0186 120.2537 118.7165 120.373 118.208 121.404 120.6932 119.8003 119.5034 121.3253 119.4747 119.1977 120.9757 119.6625 119.3582 117.9105 121.1687 120.9016 112.3844 109.8621 109.8841 108.9345 108.8768 106.7302 110.8064 111.0596 110.8044 108.2057 107.6118 108.2276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">41 41 41 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 5 6 6 6 22 22 22 7 7 7 9 9 9 23 23 23 5 5 5 9 9 9 23 23 23 5 5 5 7 7 7 23 23 23 3 3 3 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 2 2 2 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 1 1 12 12 40 40 13 13 16 16 13 13 15 15 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 17 18 18 18 19 19 19 46 46 46 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">12 14 40 4 32 33 4 32 33 8 34 35 8 34 35 12 36 37 12 36 37 4 24 25 4 24 25 4 24 25 7 26 27 7 26 27 7 26 27 10 30 31 10 30 31 10 30 31 3 24 25 3 24 25 3 24 25 6 28 29 6 28 29 6 28 29 2 32 33 2 32 33 2 32 33 4 28 29 4 28 29 4 28 29 2 34 35 2 34 35 2 34 35 13 38 39 13 38 39 13 38 39 1 14 40 1 14 40 1 14 40 15 16 15 16 15 16 17 42 17 42 18 43 18 43 19 44 19 44 19 45 19 45 18 20 18 20 17 20 17 20 21 46 47 21 46 47 48 49 50 48 49 50 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">52.0981 175.8099 -66.0341 -68.0052 171.283 55.4466 167.4281 46.7163 -69.1202 87.6745 -36.6376 -152.0106 -147.7704 87.9175 -27.4555 -67.23 57.0403 173.6871 167.9845 -67.7452 48.9016 -34.9703 81.44 -158.9249 88.327 -155.2626 -35.6276 -152.0839 -35.6736 83.9615 15.9908 -104.4549 137.2536 -106.9871 132.5672 14.2757 133.6922 13.2465 -105.045 -32.6226 -156.2772 87.9942 85.163 -38.4916 -154.2202 -154.108 82.2375 -33.4912 40.4599 -76.5446 164.4725 -82.7541 160.2414 41.2585 158.5104 41.5059 -77.4769 -29.9857 -152.0899 89.133 94.281 -27.8231 -146.6002 -147.6426 90.2533 -28.5238 61.424 -177.9055 -62.193 -56.0387 64.6318 -179.6557 -177.1851 -56.5146 59.1979 8.7476 131.1042 -109.7392 129.0992 -108.5441 10.6125 -112.436 9.9206 129.0773 -49.5581 74.4095 -169.974 73.8826 -162.1497 -46.5332 -171.6811 -47.7134 67.9031 -38.1569 85.2487 -158.8476 -163.2076 -39.802 76.1017 79.7459 -156.8485 -40.9448 -24.5657 -147.2539 94.6741 -149.1849 88.1269 -29.9451 94.6255 -28.0627 -146.1347 -17.2543 163.9734 106.2302 -72.5421 -136.1174 45.1103 -178.1453 3.2418 0.6455 -177.9674 178.0366 -2.6142 -0.7637 178.5855 0.0078 -179.4347 178.5757 -0.8669 0.2291 179.5334 -179.1221 0.1822 -0.5412 177.8773 178.9029 -2.6786 0.4225 -178.0004 -178.8839 2.6932 -90.6959 30.7643 147.902 87.6753 -150.8645 -33.7267 -59.5918 -179.8877 59.7902 178.4197 58.1238 -62.1983 62.3843 -57.9116</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.030615"
                                 y3="-1.306678"
                                 z3="1.044323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.408645"
                                 y3="-0.779299"
                                 z3="-0.789246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.454174"
                                 y3="0.410234"
                                 z3="1.11391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.359002"
                                 y3="1.550092"
                                 z3="-0.748788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.747362"
                                 y3="1.134824"
                                 z3="-0.216997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.221006"
                                 y3="1.151708"
                                 z3="1.693402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.528695"
                                 y3="1.866977"
                                 z3="0.517558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.195766"
                                 y3="-1.09945"
                                 z3="0.933713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.707326"
                                 y3="0.440878"
                                 z3="-1.605963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.654484"
                                 y3="-1.535842"
                                 z3="-0.44183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.399699"
                                 y3="-1.660268"
                                 z3="-1.46401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.009289"
                                 y3="-1.045548"
                                 z3="-1.390988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.321745"
                                 y3="-0.389957"
                                 z3="-0.03036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.790774"
                                 y3="-0.0508"
                                 z3="0.083302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.661343"
                                 y3="-0.87255"
                                 z3="0.811435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.288119"
                                 y3="1.097183"
                                 z3="-0.549522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.016464"
                                 y3="-0.551251"
                                 z3="0.906299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.644192"
                                 y3="1.416671"
                                 z3="-0.457839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.517637"
                                 y3="0.59595"
                                 z3="0.272547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.980445"
                                 y3="0.940385"
                                 z3="0.369165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.771768"
                                 y3="0.298947"
                                 z3="-0.770613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.316511"
                                 y3="0.527187"
                                 z3="1.807889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.448778"
                                 y3="2.45624"
                                 z3="-1.388081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.369009"
                                 y3="2.0283"
                                 z3="-0.036087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.305631"
                                 y3="0.507868"
                                 z3="-0.926674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.534535"
                                 y3="1.875863"
                                 z3="2.462321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.526891"
                                 y3="0.451968"
                                 z3="2.187544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.481709"
                                 y3="1.508027"
                                 z3="0.407521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.47572"
                                 y3="2.952795"
                                 z3="0.689546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.49208"
                                 y3="-1.438524"
                                 z3="1.719734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.139474"
                                 y3="-1.65035"
                                 z3="1.114293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.751511"
                                 y3="0.831207"
                                 z3="-2.019238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.357536"
                                 y3="0.219662"
                                 z3="-2.479939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.448974"
                                 y3="-1.413161"
                                 z3="-1.210553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.439321"
                                 y3="-2.626335"
                                 z3="-0.396435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.649688"
                                 y3="-1.883577"
                                 z3="-2.522801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.383179"
                                 y3="-2.637349"
                                 z3="-0.927771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.150674"
                                 y3="-0.295884"
                                 z3="-2.191274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.750234"
                                 y3="-1.846583"
                                 z3="-1.588738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.321053"
                                 y3="0.520811"
                                 z3="0.129275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.949871"
                                 y3="-1.39292"
                                 z3="1.120084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.262494"
                                 y3="-1.75937"
                                 z3="1.310764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.619798"
                                 y3="1.744825"
                                 z3="-1.113013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.684791"
                                 y3="-1.195082"
                                 z3="1.474122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.023873"
                                 y3="2.306459"
                                 z3="-0.954878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.390698"
                                 y3="0.609281"
                                 z3="1.345327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.120409"
                                 y3="2.040592"
                                 z3="0.352826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.410676"
                                 y3="0.639411"
                                 z3="-1.748469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.83668"
                                 y3="0.545097"
                                 z3="-0.703022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.679413"
                                 y3="-0.793864"
                                 z3="-0.754372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H29NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H29NO/c1-2-15-5-7-18(8-6-15)19(21)10-12-20-11-9-16-3-4-17(13-16)14-20/h5-8,16-17,19,21H,2-4,9-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,6,7,17,18,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,18.3/rA:50ONCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 3.096788 0.000000 4.802704 3.036640 0.000000 4.781829 2.516124 2.443015 0.000000 5.511889 3.075863 1.543471 1.543630 0.000000 4.127712 3.248424 1.551225 2.478315 2.445337 0.000000 4.110917 2.953798 2.487007 1.547080 2.449102 1.540621 0.000000 4.232904 2.502975 1.542203 3.248239 2.573008 2.568073 3.428119 0.000000 4.192170 1.498355 3.232665 1.545893 2.563695 3.413936 2.564178 3.322351 0.000000 3.980091 1.498389 2.616685 3.115208 2.894372 3.459775 3.710391 1.541280 2.481882 0.000000 2.909048 1.499795 4.501385 3.828423 4.535904 4.603653 4.200322 3.725800 2.478882 2.478788 0.000000 2.449364 2.505870 5.321308 4.300599 5.362649 4.977570 4.308911 4.805167 3.104138 3.816349 1.538980 0.000000 1.442247 2.860511 4.975848 4.222301 5.296757 4.230741 3.676816 4.673406 3.513984 4.158456 2.575347 1.542315 0.000000 2.366210 4.350537 6.346186 5.456686 6.651549 5.399665 4.745973 6.136899 4.829934 5.668505 3.894057 2.517289 1.511950 0.000000 2.676459 5.317486 7.236547 6.674432 7.744426 6.283114 5.876042 6.861952 6.032538 6.473044 4.721251 3.451664 2.532831 1.401193 0.000000 3.662679 5.063422 6.978354 5.668757 7.043435 5.948457 4.993289 7.004709 5.147939 6.500688 4.694659 3.239202 2.519472 1.402028 2.423087 0.000000 4.059152 6.648978 8.527559 7.845537 8.994959 7.476669 6.988423 8.230553 7.246043 7.850498 6.015239 4.645353 3.815009 2.425174 1.395917 2.797128 0.000000 4.767710 6.447399 8.310646 7.010505 8.399739 7.199235 6.265677 8.350582 6.527798 7.873262 5.993394 4.488408 3.805955 2.425173 2.795994 1.396214 2.423257 0.000000 4.934470 7.140875 9.013089 7.999685 9.293559 7.887604 7.164240 8.901400 7.466789 8.475756 6.566659 5.078097 4.320796 2.808893 2.427493 2.428535 1.403170 1.403550 0.000000 6.395749 8.641531 10.474587 9.425860 10.745568 9.298654 8.560728 10.393984 8.923452 9.981046 8.036819 6.534277 5.826690 4.314801 3.807726 3.808129 2.524027 2.523660 1.505914 0.000000 7.163461 9.243535 11.383566 10.207759 11.562679 10.327347 9.519281 11.186914 9.516889 10.591566 8.431619 6.922691 6.528810 5.065747 4.557508 4.559514 3.335651 3.335996 2.501500 1.528636 0.000000 5.704196 4.111897 1.113063 3.378576 2.189364 2.189583 3.351404 2.160139 4.297637 3.475580 5.552630 6.408623 6.000854 7.336332 8.160781 7.982022 9.438237 9.285413 9.953515 11.395695 12.362332 0.000000 5.672946 3.450970 3.384807 1.112591 2.191780 3.353986 2.196644 4.311804 2.158450 4.107849 4.598927 4.921459 4.915393 5.991921 7.297417 5.955015 8.368932 7.228850 8.347582 9.710612 10.463973 4.174194 0.000000 6.437803 4.148929 2.185762 2.185579 1.103391 2.893694 2.898264 3.478481 3.474043 3.975844 5.603563 6.341166 6.183258 7.456501 8.580197 7.730602 9.779022 9.043769 9.994631 11.408676 12.285302 2.378307 2.387113 0.000000 5.971007 3.173045 2.213254 2.215229 1.099263 3.409544 3.412383 2.697464 2.686468 2.671724 4.499539 5.556713 5.768607 7.189654 8.270384 7.625915 9.559444 9.008055 9.896589 11.368456 12.080214 2.734653 2.730742 1.763200 0.000000 4.984935 4.346286 2.193631 3.232361 3.032958 1.101788 2.189497 3.409744 4.392538 4.481987 5.698932 5.995108 5.120380 6.142530 6.976253 6.601579 8.082677 7.763525 8.442201 9.787301 10.915970 2.328658 3.894841 3.103317 4.061216 0.000000 3.307662 3.223551 2.206547 3.243506 3.343442 1.102546 2.188860 2.600795 3.797812 3.483743 4.366457 4.634723 3.707110 4.829373 5.528634 5.576034 6.742665 6.783139 7.301597 8.713198 9.759056 2.816341 4.201437 3.937892 4.174072 1.765878 0.000000 3.258098 2.742867 3.246488 2.205232 3.345713 2.192170 1.112265 3.800253 2.587482 3.835034 3.680686 3.460990 2.654530 3.639259 4.795328 3.911052 5.892310 5.199236 6.069782 7.483811 8.424355 4.198665 2.827128 3.946970 4.171663 2.927730 2.318652 0.000000 4.954865 4.014953 3.249459 2.194668 3.047490 2.192508 1.100630 4.408953 3.410679 4.776752 5.203458 5.146906 4.417926 5.252817 6.406055 5.260489 7.380635 6.413228 7.391593 8.698228 9.730930 3.899277 2.347327 3.122876 4.074093 2.328863 2.915605 1.776218 0.000000 3.589282 2.811297 2.170381 3.878548 3.456701 2.604511 3.646872 1.108140 3.899776 2.169840 3.816209 4.700065 4.325226 5.701950 6.245794 6.707461 7.604417 7.988763 8.389815 9.859613 10.703607 2.683345 4.982928 4.315627 3.752450 3.396822 2.173568 3.800744 4.623630 0.000000 5.181971 3.440875 2.171553 4.109012 3.111797 3.444912 4.420843 1.107558 4.205755 2.154026 4.542429 5.757776 5.720466 7.186782 7.845345 8.092364 9.224017 9.435624 9.950588 11.442016 12.215986 2.292179 5.097491 3.861156 2.975073 4.102095 3.520966 4.884068 5.335254 1.767862 0.000000 4.139074 2.130360 4.159113 2.171374 3.509327 4.005725 2.848187 4.292055 1.112086 3.422345 2.576722 2.649023 3.121741 4.212647 5.512602 4.306904 6.613584 5.647508 6.679060 8.093178 8.630681 5.239137 2.433065 4.295604 3.732293 4.935064 4.294421 2.533779 3.516124 4.707565 5.239793 0.000000 5.121494 2.181000 3.762271 2.183330 2.808922 4.278332 3.519320 3.754425 1.111550 2.706263 2.898167 3.757936 4.461971 5.757469 6.946436 6.030752 8.150877 7.385521 8.350816 9.789521 10.272822 4.724153 2.490534 3.645491 2.508141 5.215387 4.746508 3.676416 4.277061 4.517182 4.426144 1.779199 0.000000 5.016226 2.177665 2.954306 3.190946 2.751076 4.064408 4.175302 2.181835 2.574325 1.112295 3.069752 4.477031 5.019917 6.516482 7.411970 7.219918 8.768557 8.606617 9.307858 10.807750 11.359133 3.691688 4.000522 3.750932 2.122452 5.014367 4.326681 4.467232 5.154190 3.082673 2.436793 3.601037 2.338523 0.000000 3.982177 2.151310 3.540031 4.192034 3.986162 4.323042 4.674877 2.161685 3.377361 1.112444 2.496610 3.921853 4.391015 5.849566 6.461642 6.833125 7.848046 8.156336 8.610682 10.101467 10.628435 4.281073 5.178419 5.051651 3.686122 5.333980 4.121338 4.644517 5.764943 2.427313 2.474948 4.175738 3.528084 1.775944 0.000000 3.985048 2.191041 5.133457 4.225986 4.901333 5.427556 4.907453 4.364041 2.713352 2.910424 1.110585 2.176120 3.511369 4.689096 5.542950 5.318372 6.755672 6.571215 7.210958 8.634649 8.874373 6.165408 4.833045 5.943053 4.651080 6.522076 5.330254 4.485307 5.864469 4.646674 5.045934 2.762969 2.709649 3.127185 2.876788 0.000000 2.767427 2.126763 4.784060 4.633635 5.104137 4.960354 4.867251 3.706872 3.418887 2.570658 1.114680 2.165033 2.960217 4.217402 4.743154 5.250546 6.072212 6.475367 6.834809 8.288859 8.668892 5.741883 5.515726 6.200824 5.027725 6.040707 4.533999 4.356243 5.921070 3.590812 4.387932 3.654839 3.803922 3.313261 2.123714 1.784186 0.000000 3.391933 2.957953 5.712046 4.219742 5.471330 5.343637 4.381182 5.413206 3.008915 4.367754 2.189546 1.105642 2.169715 2.814905 3.956294 3.033918 4.960293 4.259379 5.092754 6.486173 6.797866 6.823552 4.601669 6.365027 5.658312 6.320854 5.186780 3.559846 5.074543 5.465461 6.383339 2.217710 3.557619 4.833930 4.641176 2.423217 3.071092 0.000000 2.782510 3.428819 6.283581 5.397105 6.402657 5.960951 5.383158 5.602132 4.145780 4.562181 2.161593 1.108946 2.175754 2.665198 3.218992 3.480060 4.309449 4.505858 4.860419 6.241449 6.444494 7.346921 6.015501 7.407468 6.531100 6.973301 5.503017 4.496669 6.215415 5.395343 6.483328 3.689799 4.683736 5.230931 4.425152 2.575552 2.369312 1.768386 0.000000 2.073813 2.625263 4.250226 3.325590 4.482090 3.354736 2.614691 4.276186 2.951566 3.958250 2.908460 2.207670 1.126131 2.188302 3.361768 2.756946 4.535101 4.107364 4.841394 6.320005 7.153120 5.269951 3.978809 5.270837 5.095215 4.195919 3.017769 1.548915 3.297126 4.052649 5.376001 2.599743 4.014837 4.751328 4.461445 3.818358 3.495630 2.504888 3.115089 0.000000 0.987183 2.479938 3.941008 4.237678 4.753758 3.458595 3.671873 3.264459 3.725962 3.126489 2.636544 2.710376 1.986571 3.222939 3.661546 4.412797 5.041686 5.611511 5.879419 7.351018 8.127783 4.819485 5.229862 5.707036 5.174443 4.378017 2.651429 3.034154 4.625886 2.612372 4.197508 3.929976 4.621411 4.204284 3.165202 3.741804 2.435173 3.657838 3.230152 2.244879 0.000000 2.292860 5.214415 7.061130 6.840724 7.736181 6.220093 6.060946 6.502829 6.168265 6.175126 4.595743 3.589699 2.727712 2.156013 1.093096 3.408990 2.167846 3.888995 3.422148 4.690250 5.376091 7.932011 7.594324 8.625560 8.211152 6.938771 5.347613 5.050820 6.711265 5.778003 7.405378 5.823422 7.061921 7.177792 6.014720 5.478760 4.367244 4.343483 3.271337 3.642781 3.238817 0.000000 4.060945 4.764911 6.605562 4.995901 6.458767 5.626823 4.459112 6.789681 4.546128 6.247505 4.564561 3.233758 2.722935 2.164410 3.411593 1.087941 3.885047 2.152930 3.411328 4.675384 5.361958 7.624086 5.125645 7.076973 7.037496 6.274339 5.455290 3.462289 4.634833 6.655033 7.885167 3.608555 5.382236 6.841958 6.724226 5.083536 5.315603 2.735958 3.725677 2.609290 4.629834 4.308960 0.000000 4.675311 7.457382 9.285875 8.785210 9.861737 8.249675 7.894656 8.897499 8.173535 8.563323 6.772742 5.485575 4.684855 3.408680 2.153491 3.885055 1.087935 3.411242 2.163219 2.731276 3.409755 10.153997 9.363723 10.665356 10.415008 8.829754 7.431696 6.816902 8.312242 8.184180 9.841389 7.598381 9.072768 9.522642 8.458644 7.521638 6.683523 5.899314 5.028549 5.459980 5.649239 2.492515 4.972977 0.000000 5.744360 7.136289 8.930444 7.424379 8.879851 7.799686 6.730331 9.095574 7.015222 8.601376 6.738640 5.248145 4.672381 3.408991 3.883613 2.153951 3.410358 1.087625 2.162456 2.728997 3.408076 9.901589 7.486696 9.441810 9.501335 8.306154 7.498431 5.727570 6.735472 8.812945 10.193367 6.055105 7.820852 9.256894 8.963458 7.225239 7.326540 4.827270 5.325997 4.821028 6.536742 4.976601 2.473867 4.312498 0.000000 6.649222 9.160404 10.849167 10.016341 11.259371 9.633288 9.045583 10.731375 9.566217 10.425985 8.586822 7.137805 6.302633 4.815362 4.048327 4.545289 2.678912 3.383280 2.158563 1.109428 2.172262 11.716631 10.377768 11.925294 11.915384 10.067877 8.958653 7.978848 9.194318 10.099653 11.751773 8.812781 10.479147 11.319067 10.494390 9.264155 8.725866 7.229438 6.815779 6.821599 7.612063 4.759598 5.485835 2.486450 3.711228 0.000000 6.983407 9.055433 10.726562 9.555803 10.920328 9.478887 8.652415 10.799109 9.182856 10.438912 8.576088 7.064767 6.299119 4.815839 4.545531 4.048543 3.383869 2.679199 2.159239 1.109194 2.172490 11.628015 9.735135 11.496005 11.599170 9.884081 8.981409 7.620946 8.650950 10.313711 11.873830 8.310020 10.058419 11.228732 10.664429 9.167483 8.934590 6.897050 6.907864 6.622095 7.897249 5.499169 4.742537 3.713205 2.485204 1.762602 0.000000 7.231330 8.984056 11.237914 9.862825 11.273538 10.241007 9.303448 11.077651 9.121276 10.380100 8.146864 6.629075 6.409881 5.017496 4.785043 4.317697 3.767986 3.150126 2.769475 2.181756 1.096588 12.255088 10.031928 11.984250 11.745829 10.870455 9.767673 8.227547 9.500721 10.696299 12.117936 8.168929 9.804550 11.065008 10.464967 8.481422 8.494403 6.344957 6.184358 6.989718 8.156998 5.685110 4.957646 4.090127 3.017559 3.094007 2.542244 0.000000 8.210782 10.330931 12.425157 11.240792 12.607225 11.330633 10.520370 12.254109 10.583110 11.680984 9.526460 8.016951 7.602700 6.125878 5.575609 5.578072 4.287883 4.289139 3.459822 2.179781 1.095078 13.390722 11.466618 13.305447 13.144267 11.878336 10.759538 9.433606 10.680910 11.753523 13.285450 9.682339 11.339039 12.451091 11.717516 9.959981 9.756243 7.873807 7.531424 8.200117 9.180583 6.359045 6.344845 4.207444 4.207532 2.508130 2.509364 1.770690 0.000000 6.906866 9.088137 11.353285 10.308440 11.600853 10.382444 9.668874 11.009656 9.505823 10.365213 8.156365 6.705161 6.411496 5.015240 4.313100 4.785550 3.147695 3.766559 2.767566 2.181401 1.096827 12.337445 10.655750 12.395363 12.056761 11.036272 9.744896 8.558774 9.996940 10.487900 11.996315 8.678780 10.234508 11.154937 10.289550 8.584215 8.272478 6.703514 6.079436 7.177446 7.878986 4.970529 5.672149 3.017562 4.087065 2.541832 3.093948 1.764859 1.770514 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7817800 0.1284601 0.1250040</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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">20  C  1S</scalar>
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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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  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="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3777 0.2878 -1.9136</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0656</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.2824 -124.9275 -129.6455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6634 -0.8869 -1.3284</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6694 -0.9757 -5.6937 -2.6634 -0.8869 -1.3284</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.2418 -28.2963 16.2367 -2.7711 -7.3705 18.3633 1.9905 -9.7566 2.4932 9.7752</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9926.4966 -1172.2526 -946.2962 63.0051 -108.9660 108.8280 -43.0413 -46.3761 -38.0222 -1859.0403 -1872.0106 -350.4446 -43.4455 -2.5530 46.6290</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="0.184595"
                                 y3="-0.395402"
                                 z3="0.888677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.331975"
                                 y3="-0.703834"
                                 z3="-0.706832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.643763"
                                 y3="0.060946"
                                 z3="1.213183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.742197"
                                 y3="1.453184"
                                 z3="-0.601867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.058917"
                                 y3="0.809169"
                                 z3="-0.084897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.532363"
                                 y3="0.977653"
                                 z3="1.834636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.067497"
                                 y3="1.955887"
                                 z3="0.708487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.166912"
                                 y3="-1.397185"
                                 z3="0.947492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.838391"
                                 y3="0.505373"
                                 z3="-1.426154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.441633"
                                 y3="-1.660901"
                                 z3="-0.391885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.237115"
                                 y3="-1.380534"
                                 z3="-1.488166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.067344"
                                 y3="-0.549574"
                                 z3="-1.598868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.4172"
                                 y3="0.240464"
                                 z3="-0.281423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.923078"
                                 y3="0.357632"
                                 z3="-0.084514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.592134"
                                 y3="-0.412124"
                                 z3="0.8957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.684897"
                                 y3="1.227252"
                                 z3="-0.904307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.994656"
                                 y3="-0.321594"
                                 z3="1.040428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.08639"
                                 y3="1.312358"
                                 z3="-0.757446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.767374"
                                 y3="0.53529"
                                 z3="0.215396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.283879"
                                 y3="0.594576"
                                 z3="0.342159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.995679"
                                 y3="-0.418398"
                                 z3="-0.595104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.501365"
                                 y3="-0.002057"
                                 z3="1.910439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.970987"
                                 y3="2.302727"
                                 z3="-1.276744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.77582"
                                 y3="1.615767"
                                 z3="0.164178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.550278"
                                 y3="0.156321"
                                 z3="-0.831219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.932957"
                                 y3="1.540033"
                                 z3="2.69823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.687433"
                                 y3="0.374346"
                                 z3="2.210175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.96659"
                                 y3="1.987177"
                                 z3="0.623435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.407421"
                                 y3="2.985679"
                                 z3="0.926819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.508481"
                                 y3="-1.710217"
                                 z3="1.781341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.044074"
                                 y3="-2.076848"
                                 z3="0.966158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.96119"
                                 y3="1.086249"
                                 z3="-1.76521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.392005"
                                 y3="0.183398"
                                 z3="-2.344439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.177016"
                                 y3="-1.66446"
                                 z3="-1.230723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.012198"
                                 y3="-2.679863"
                                 z3="-0.349182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.589076"
                                 y3="-1.65944"
                                 z3="-2.509423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.006442"
                                 y3="-2.314832"
                                 z3="-0.947609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.020841"
                                 y3="0.161504"
                                 z3="-2.445935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.882189"
                                 y3="-1.260786"
                                 z3="-1.830159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.002653"
                                 y3="1.270447"
                                 z3="-0.392005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.169069"
                                 y3="-0.487204"
                                 z3="0.619813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.992339"
                                 y3="-1.055056"
                                 z3="1.546318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.180966"
                                 y3="1.850328"
                                 z3="-1.6552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.49773"
                                 y3="-0.918686"
                                 z3="1.812238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.658955"
                                 y3="1.997273"
                                 z3="-1.39623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.582279"
                                 y3="0.387365"
                                 z3="1.387844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.642053"
                                 y3="1.615131"
                                 z3="0.104728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.740872"
                                 y3="-0.221056"
                                 z3="-1.652361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.094548"
                                 y3="-0.355507"
                                 z3="-0.486966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.684205"
                                 y3="-1.453172"
                                 z3="-0.363609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H29NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H29NO/c1-2-15-5-7-18(8-6-15)19(21)10-12-20-11-9-16-3-4-17(13-16)14-20/h5-8,16-17,19,21H,2-4,9-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,6,7,17,18,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,18.3/rA:50ONCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.882726 6.130914 4.784534 5.950121 4.669526 6.545996 5.255215 4.822358 6.057332 4.700782 4.918425 2.868994 2.583374 2.886613 2.780860 0.000000 2.780574 2.100078 4.852159 4.669244 5.189047 4.996160 5.022912 3.797638 3.396852 2.581978 1.103778 2.166400 3.000016 4.058212 4.468538 5.116075 5.739013 6.255366 6.543144 7.954680 8.231322 5.807039 5.497155 6.279542 5.173644 6.059424 4.475379 4.679460 6.113395 3.751390 4.474551 3.625930 3.726016 3.248950 2.124716 1.791164 0.000000 3.387032 3.051071 5.929400 4.385144 5.638964 5.622690 4.765294 5.610895 3.055063 4.419164 2.208542 1.106941 2.201919 3.038631 4.255246 3.257242 5.308419 4.550181 5.454537 6.869255 7.239490 7.035589 4.678305 6.521415 5.800405 6.632896 5.390679 4.087053 5.577133 5.816297 6.504304 2.290630 3.414425 4.736337 4.655005 2.431399 3.071243 0.000000 3.046143 3.450059 6.445545 5.500844 6.528966 6.158701 5.691373 5.764318 4.138267 4.574293 2.150057 1.106025 2.206478 2.598077 3.327829 3.208939 4.337027 4.247198 4.743928 6.110613 6.293627 7.505080 6.046338 7.522035 6.662034 7.178895 5.633840 4.968393 6.635823 5.702885 6.603479 3.687492 4.540802 5.110560 4.401514 2.593738 2.335987 1.773135 0.000000 2.109564 3.073660 5.062480 3.755175 5.091816 4.188078 3.332677 5.127942 3.118707 4.522820 3.125107 2.184761 1.115770 2.148445 3.345839 2.731071 4.530182 4.100269 4.859214 6.360000 7.196933 6.100388 4.199784 5.815440 5.680601 5.011114 3.848494 2.328678 4.038555 5.092725 6.206323 2.403394 4.064157 5.175592 4.969518 3.949848 3.765793 2.334248 3.041218 0.000000 1.024649 1.777431 3.567359 3.446534 4.160302 3.034264 3.095252 3.150000 2.820962 2.750571 2.290467 2.540698 1.964173 3.281951 3.772055 4.485015 5.183474 5.723209 6.037418 7.536165 8.254930 4.546413 4.385361 5.084510 4.659893 4.008565 2.361557 2.599734 4.143113 2.884051 4.202688 2.965054 3.765360 3.722654 3.023876 3.367887 2.413189 3.351943 3.287620 2.342231 0.000000 2.367842 4.888735 6.737528 6.617467 7.473715 5.893841 5.947241 6.197743 5.882728 5.801011 4.443355 3.722004 2.738627 2.158727 1.093810 3.419669 2.191613 3.911142 3.464300 4.752747 5.479455 7.576080 7.403084 8.329940 8.000699 6.570428 4.938033 5.077402 6.772646 5.544681 7.133845 5.584067 6.757434 6.792957 5.592702 5.444342 4.098707 4.615724 3.560247 3.622694 3.342958 0.000000 4.136482 5.271600 7.616195 6.029187 7.481027 6.751492 5.757128 7.590513 5.201471 6.748207 4.706340 3.198453 2.754958 2.182132 3.434361 1.098184 3.908085 2.173940 3.452241 4.732890 5.427005 8.669678 6.180163 8.165513 7.957432 7.511903 6.389128 4.734250 6.259865 7.540364 8.631073 4.213475 5.857619 7.277213 7.014076 5.221243 5.292335 2.853686 3.375864 2.583983 4.675732 4.327419 0.000000 4.801141 7.282633 9.213329 8.907866 9.895156 8.250999 8.167870 8.720823 8.144557 8.272999 6.632828 5.603589 4.730515 3.443180 2.174383 3.907817 1.097859 3.427833 2.176386 2.764313 3.505043 10.041502 9.572799 10.709126 10.445380 8.826481 7.311420 7.186426 8.861120 8.045302 9.649000 7.650853 8.985570 9.223178 8.010774 7.501646 6.313627 6.272271 5.143562 5.464129 5.806950 2.523152 5.005793 0.000000 5.865634 7.526243 9.853880 8.456146 9.877663 8.864300 8.008097 9.742243 7.644400 8.944857 6.795709 5.254559 4.724580 3.448774 3.915340 2.175276 3.428664 1.097717 2.178644 2.762233 3.455076 10.870303 8.636173 10.557696 10.389262 9.528622 8.343229 6.926543 8.452215 9.515747 10.785551 6.692715 8.307057 9.566089 9.045358 7.324523 7.133879 5.097453 5.006716 4.818494 6.648528 5.008607 2.495814 4.338557 0.000000 6.830262 9.221838 11.232145 10.568337 11.741565 10.141698 9.799999 10.905212 9.832677 10.384683 8.517031 7.227911 6.388759 4.886397 4.099104 4.598800 2.705386 3.418676 2.165732 1.106994 2.179962 12.101208 11.051700 12.479141 12.335987 10.659079 9.306126 8.730801 10.332371 10.313977 11.892109 9.133513 10.651661 11.261852 10.221504 9.281657 8.387187 7.602720 6.750035 6.873076 7.838249 4.813860 5.547246 2.496243 3.747272 0.000000 7.159604 9.304267 11.446126 10.409522 11.730227 10.340101 9.734270 11.252467 9.667160 10.614128 8.578613 7.128463 6.386519 4.887314 4.597526 4.102156 3.411033 2.714117 2.166269 1.107336 2.179462 12.382992 10.724639 12.418016 12.314912 10.888652 9.644261 8.632277 10.175764 10.812137 12.285696 8.819987 10.427396 11.383821 10.576274 9.236238 8.663227 7.242883 6.722404 6.666872 8.105477 5.552290 4.801454 3.732819 2.516264 1.776898 0.000000 7.378981 9.134749 11.743116 10.667772 11.947943 10.914917 10.320697 11.274851 9.609430 10.360760 8.063475 6.681824 6.487010 5.099428 4.872489 4.371283 3.847457 3.193511 2.820509 2.202773 1.105289 12.752015 11.011562 12.780505 12.324328 11.660177 10.206206 9.266900 10.950944 10.911331 12.214154 8.800436 10.164534 11.020956 10.142307 8.496561 8.056144 6.777531 5.952884 7.015460 8.234123 5.785817 5.008332 4.185908 3.053025 3.104541 2.543366 0.000000 8.392746 10.434656 12.858013 11.974686 13.211048 11.931145 11.461366 12.388953 11.006923 11.610192 9.441028 8.106171 7.703188 6.225558 5.673758 5.651869 4.375294 4.349744 3.515241 2.206497 1.105967 13.810190 12.380109 14.024872 13.658761 12.585684 11.138150 10.389787 12.060581 11.900031 13.330340 10.238674 11.648241 12.363568 11.348190 9.978134 9.320899 8.324038 7.392011 8.254181 9.330429 6.469975 6.418796 4.305881 4.262116 2.520661 2.518583 1.791274 0.000000 7.061693 9.053773 11.536970 10.826520 11.962307 10.729373 10.385893 10.930181 9.779813 10.128007 8.001075 6.791554 6.492343 5.101493 4.406210 4.844739 3.238127 3.814697 2.821962 2.202645 1.105153 12.480591 11.334625 12.843254 12.348753 11.448069 9.888973 9.361972 11.099979 10.419104 11.819889 9.118991 10.398656 10.897827 9.773700 8.549517 7.760771 7.165450 5.987585 7.215403 7.973339 5.081331 5.732406 3.130601 4.132011 2.542746 3.104126 1.783873 1.791411 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8479446 0.1179348 0.1165650</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= 260 260 260 260 260 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 84783 LenC2= 14452 LenP2D= 45206.</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= 268 RedAO= T EigKep= 8.23D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 258 258 258 258 258 MxSgAt= 50 MxSgA2= 50.</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">-869.727258984569</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.846801793107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119542808538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.160570167331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.313768374224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.168279660990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007709493659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.174641461359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006361800370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175132574259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491112900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175181080675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048506416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175187702851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006622176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175106584496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081118355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175107334757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000750262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175107245482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000089275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175107608201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000362718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175107621559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175107622239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175107622330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.175107622338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-870.175107622</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.661426590989e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.489664985733e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.020054998119e+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=659644839.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237338 IEndB=      237338 NGot=   939524096 MDV=   289611678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611678 LenY=   289539413</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=  36046 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">9.35458763e-01 1.13237004e-01 -7.52858161e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003625429 -0.014456725 0.015137117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003875292 -0.012377243 -0.015086365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006039073 0.000603770 0.008226685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000507087 0.005241097 -0.010948473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003620597 0.004577434 0.002352893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000048938 0.001101685 0.007069195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009086706 0.004084350 -0.001973071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005624304 -0.010209370 0.001484660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008541757 0.004136771 0.007832694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986489 0.000258007 0.007239770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002061593 -0.001587073 0.008822287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002755468 0.000525552 -0.009569972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001327574 0.006084561 0.001044803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011044311 0.003332149 -0.001249179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003814007 -0.011588949 0.004453627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389645 0.001815423 -0.003795791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001221777 -0.001842128 0.000201852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985985 0.002832741 -0.002821275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009641209 0.005390298 0.005137424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004140780 0.006583827 0.008386688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006076802 -0.001852222 -0.003977286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002862123 -0.001205557 -0.001805587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310733 -0.003219676 -0.000400888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000224900 0.002534258 0.001456330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002506281 -0.001335456 -0.003168914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000933190 0.002384219 0.001843499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000388204 -0.001538696 0.001258071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008355556 0.005727343 -0.000143235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000467601 0.003490461 0.000085961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000152467 -0.000556485 -0.000306022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001688363 -0.001963782 -0.000885400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002189556 -0.002212003 0.002847105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002610732 -0.004170759 -0.001883978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001075336 0.000625243 -0.002758191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001834861 0.004022793 -0.000691121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002281919 -0.000080181 -0.003185704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001251810 0.005675382 -0.001543407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000781387 0.001416775 -0.001020759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131800 0.001268763 0.001060890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011966388 -0.008435012 -0.008621777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004938388 0.001413482 -0.002066675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001322740 0.000891378 0.000319608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004749634 0.003844261 -0.002778265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004382789 -0.002711404 0.003624023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002977415 0.005544783 -0.001886728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000467230 -0.001430499 -0.001533798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447519 -0.000851593 -0.001830159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002435848 0.002207302 -0.004769393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007330930 0.001486044 0.000114936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000977515 -0.005475342 0.000701295</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015137117</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004791444</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191932923887</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191953585964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020662078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191953485144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191953686808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191953698261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191953701449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191953701628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191953701647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-870.191953702</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.654994250091e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.443671224200e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.997439419295e+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=659644839.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237338 IEndB=      237338 NGot=   939524096 MDV=   289611678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611678 LenY=   289539413</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=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                     <array dataType="xsd:string" dictRef="x:label" size="268">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="268">-18.717181 -14.007963 -9.938330 -9.925960 -9.923633 -9.922628 -9.901082 -9.897150 -9.895990 -9.895070 -9.894670 -9.891668 -9.890676 -9.889567 -9.889426 -9.888418 -9.886800 -9.882279 -9.882065 -9.878901 -9.877695 -0.895278 -0.844694 -0.763814 -0.756010 -0.709624 -0.702446 -0.687716 -0.656784 -0.654590 -0.637199 -0.619635 -0.608795 -0.587184 -0.552581 -0.533325 -0.529851 -0.516506 -0.492331 -0.489626 -0.477286 -0.453401 -0.436236 -0.427852 -0.423787 -0.420837 -0.405063 -0.401763 -0.390503 -0.389922 -0.381387 -0.373537 -0.366507 -0.361645 -0.357723 -0.351397 -0.350153 -0.341507 -0.333771 -0.328783 -0.320723 -0.309481 -0.303602 -0.300967 -0.295176 -0.289145 -0.284832 -0.281721 -0.279390 -0.276622 -0.275556 -0.270892 -0.268106 -0.261524 -0.253516 -0.209842 -0.199207 -0.187552 -0.181283 -0.022499 -0.018215 0.051318 0.080291 0.083778 0.086653 0.093558 0.098271 0.101921 0.102731 0.106406 0.108792 0.111476 0.114593 0.118068 0.124017 0.125696 0.133411 0.138304 0.143076 0.148930 0.150813 0.153945 0.157041 0.160097 0.164913 0.169865 0.172047 0.174978 0.178522 0.181994 0.187572 0.189367 0.191447 0.196939 0.201926 0.205290 0.209911 0.213224 0.216058 0.230852 0.232420 0.235135 0.242361 0.246796 0.256275 0.263085 0.265685 0.276175 0.277229 0.279147 0.282270 0.290421 0.291524 0.294686 0.299710 0.303508 0.314892 0.320906 0.326413 0.329174 0.332873 0.342016 0.346359 0.354393 0.360468 0.363771 0.366909 0.373127 0.377729 0.381750 0.386101 0.393222 0.399749 0.408872 0.415723 0.420249 0.424355 0.426689 0.428497 0.438239 0.445162 0.449888 0.454148 0.459476 0.461343 0.465925 0.474819 0.478505 0.482426 0.486587 0.493533 0.511535 0.527300 0.535357 0.544292 0.553022 0.563439 0.576694 0.580619 0.587655 0.591876 0.598541 0.625779 0.647034 0.652047 0.675610 0.685491 0.690521 0.696795 0.704372 0.761118 0.778010 0.791105 0.802811 0.845536 0.868577 0.890135 0.898122 0.912691 0.924372 0.943274 0.951462 0.959768 0.977840 0.980764 0.986329 0.989583 1.000791 1.022592 1.033539 1.036520 1.058927 1.062717 1.067878 1.071978 1.087743 1.093344 1.099914 1.108172 1.114428 1.122010 1.125589 1.127615 1.134548 1.147445 1.157977 1.164039 1.177683 1.194381 1.202986 1.219285 1.237459 1.249945 1.281228 1.302168 1.313876 1.339749 1.357394 1.390471 1.398481 1.443751 1.471545 1.496688 1.506276 1.529710 1.645173 1.846839 22.357990 22.467358 22.533450 22.551390 22.558043 22.585440 22.597093 22.599089 22.645048 22.652320 22.660082 22.670671 22.681383 22.685183 22.700670 22.704361 22.710868 22.739673 22.809193 31.554697 41.607669</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="268">29.117282 22.049487 15.959376 15.958033 15.958095 15.957708 15.958516 15.955927 15.959450 15.956797 15.954231 15.957408 15.954627 15.957629 15.954957 15.957194 15.954827 15.957721 15.954392 15.957954 15.957877 2.384229 1.764642 1.493024 1.337813 1.499097 1.407388 1.458793 1.573248 1.498889 1.439873 1.493383 1.416545 1.522737 1.449320 1.398409 1.480915 1.423991 1.363866 1.279735 1.331784 1.077977 1.023669 1.124512 1.151616 1.104757 1.065196 1.069630 1.209190 1.288015 1.228619 1.138835 1.119330 1.137524 1.247409 1.149101 1.274865 1.168116 1.234591 1.209664 1.195418 1.294608 1.245842 1.334968 1.192034 1.123463 1.302380 1.305979 1.408317 1.313721 1.371310 1.434238 1.329833 1.385101 1.666335 1.156439 1.515655 1.901714 1.882570 1.372233 1.467554 1.291564 1.191174 1.269573 1.100687 1.178555 1.297649 1.403660 1.455416 1.238340 1.164692 1.136893 1.186104 1.068909 1.103032 1.300327 1.205633 1.323788 1.234980 1.165140 1.342926 1.115032 1.252926 1.241885 1.331655 1.282533 1.104503 1.293601 1.283859 1.160551 1.164931 1.325993 1.368822 1.388663 1.370814 1.387919 1.355575 1.340186 1.458373 1.167599 1.463290 1.472021 1.435941 1.258972 1.496787 1.428501 1.499941 1.442550 1.514470 1.371695 1.351869 1.318985 1.544103 1.363814 1.652325 1.401945 1.772186 1.368872 1.468187 1.344240 1.410946 1.601955 1.857330 1.896532 1.739848 1.554945 1.646010 1.845424 1.984572 1.615245 1.794100 2.088774 2.484290 2.164074 1.821438 1.947760 2.095128 2.017686 2.189826 2.568499 2.188155 2.209706 2.111496 1.921663 2.407868 2.050295 1.781631 1.955681 2.040727 1.817660 2.100733 2.088300 1.793077 1.948054 1.925342 1.883198 2.062640 1.979826 2.165648 1.833638 2.068203 1.800943 1.791830 2.610613 2.893232 2.317935 2.118379 1.859492 1.922215 1.898552 2.122361 2.316284 2.446627 2.325925 2.792542 2.700487 2.859054 2.799743 2.841208 2.986209 2.973963 2.934060 3.036435 2.993732 3.003950 2.992778 2.932969 2.983438 3.020307 2.985650 2.954323 2.866444 3.015417 2.965573 2.875472 2.486095 2.658279 2.759155 2.850279 2.728504 2.726542 2.710665 2.713496 2.682558 2.812580 2.689981 2.803332 2.766865 2.756600 2.645431 2.828284 2.753936 2.841644 2.757167 2.913868 2.853221 2.859417 2.970330 2.810077 2.934323 2.981440 3.030561 3.018852 3.007269 3.235472 3.875329 5.013047 57.409066 57.417115 57.416840 57.413202 57.406745 57.407130 57.408999 57.405948 57.397471 57.402003 57.396053 57.388793 57.383896 57.392548 57.374216 57.371938 57.392707 57.397287 57.382849 80.071312 105.844120</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.654994250091D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7942.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 22:02:20 2018</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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.486094 -0.117577 -0.050659 -0.106944 -0.493850 -0.492227 -0.436601 -0.434381 -0.448591 -0.378696 -0.400733 -0.484133 -0.152927 0.443086 -0.400340 -0.437219 -0.416848 -0.431929 0.510381 -0.542128 -0.687478 0.213280 0.217298 0.219999 0.207669 0.227831 0.210340 0.205993 0.223184 0.187972 0.199138 0.229716 0.198107 0.197832 0.203723 0.200825 0.228489 0.210725 0.246393 0.193633 0.362574 0.282128 0.229353 0.234972 0.234041 0.207936 0.206072 0.224250 0.216599 0.225815</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="74">-9.92263 -9.90108 -9.89715 -9.89599 -9.89507 -9.89467 -9.89167 -9.89068 -9.88957 -9.88943 -9.88842 -9.88680 -9.88228 -9.88207 -9.87890 -9.87769 -0.89528 -0.84469 -0.76381 -0.75601 -0.70962 -0.70245 -0.68772 -0.65678 -0.65459 -0.63720 -0.61964 -0.60880 -0.58718 -0.55258 -0.53333 -0.52985 -0.51651 -0.49233 -0.48963 -0.47729 -0.45340 -0.43624 -0.42785 -0.42379 -0.42084 -0.40506 -0.40176 -0.39050 -0.38992 -0.38139 -0.37354 -0.36651 -0.36164 -0.35772 -0.35140 -0.35015 -0.34151 -0.33377 -0.32878 -0.32072 -0.30948 -0.30360 -0.30097 -0.29518 -0.28915 -0.28483 -0.28172 -0.27939 -0.27662 -0.27556 -0.27089 -0.26811 -0.26152 -0.25352 -0.20984 -0.19921 -0.18755 -0.18128</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  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="268">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="268">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  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|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="268">1.13232 0.85945 0.93719 0.93958 1.07433 1.26127 1.10755 0.29422 0.47860 0.40646 1.15946 0.83081 0.82473 0.80104 0.94913 0.92994 1.11137 0.14326 0.10487 0.34254 1.17438 0.81413 0.72444 0.58052 0.88046 0.85009 0.86718 0.10274 0.00850 0.04788 1.17437 0.81407 0.72522 0.57498 0.84990 0.87482 0.87862 0.02779 0.12908 0.05599 1.17432 0.81415 0.72383 0.65209 0.88079 0.89528 0.87532 0.14896 0.18123 0.13726 1.17433 0.81421 0.72473 0.63387 0.88259 0.87815 0.88580 0.15234 0.16149 0.17690 1.17432 0.81418 0.72321 0.64786 0.91526 0.89572 0.83982 0.18390 0.18229 0.07596 1.17432 0.81415 0.72522 0.64611 0.90031 0.87743 0.87361 0.16829 0.13676 0.14767 1.17437 0.81410 0.73175 0.65030 0.91719 0.83273 0.86971 0.16018 0.10381 0.15546 1.17436 0.81415 0.73285 0.62693 0.84873 0.86624 0.90516 0.10691 0.13340 0.12898 1.17437 0.81412 0.73107 0.63077 0.82541 0.88770 0.90164 0.05872 0.16239 0.20479 1.17432 0.81412 0.72498 0.63440 0.87819 0.89456 0.87958 0.15461 0.18816 0.14754 1.17442 0.81394 0.73454 0.63781 0.88072 0.89175 0.77446 0.09374 0.12668 0.05329 1.17440 0.81389 0.75415 0.43243 0.89503 0.83508 0.85476 -0.17099 0.01958 -0.03064 1.17438 0.81399 0.75081 0.56443 0.92280 0.83312 0.85635 0.06413 0.23270 0.19555 1.17437 0.81403 0.74842 0.55044 0.91989 0.84213 0.85496 0.09770 0.20150 0.20771 1.17439 0.81402 0.74975 0.55638 0.92031 0.83254 0.85718 0.09375 0.20089 0.20603 1.17439 0.81403 0.74960 0.55203 0.91825 0.84267 0.85097 0.11172 0.21737 0.18577 1.17443 0.81401 0.75700 0.39678 0.90030 0.82816 0.84385 -0.15456 -0.00303 -0.04751 1.17427 0.81422 0.72202 0.68127 0.86329 0.90151 0.90610 0.11220 0.17519 0.18483 1.17428 0.81438 0.72762 0.67597 0.90468 0.89278 0.89628 0.20245 0.18995 0.19612 0.51979 0.27296 0.51745 0.27073 0.51517 0.27343 0.51544 0.27765 0.51709 0.26375 0.51530 0.25274 0.51580 0.25896 0.51639 0.26963 0.51363 0.27690 0.51406 0.28741 0.51953 0.24906 0.51240 0.29614 0.51418 0.28733 0.51624 0.27846 0.51295 0.28699 0.51590 0.24042 0.51531 0.27093 0.51154 0.24245 0.51751 0.30398 0.45426 0.13888 0.51117 0.20635 0.51705 0.26174 0.51664 0.25768 0.51689 0.25770 0.51401 0.27813 0.51391 0.28048 0.51097 0.26832 0.51152 0.27566 0.51074 0.26687</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="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.490964 -0.197148 -0.050319 -0.104835 -0.483230 -0.484403 -0.452520 -0.463867 -0.409610 -0.337717 -0.390997 -0.490466 -0.181342 0.422305 -0.408267 -0.411167 -0.405246 -0.416810 0.490576 -0.534903 -0.674506 0.207248 0.211825 0.211396 0.206908 0.219155 0.231964 0.225233 0.213980 0.209464 0.198527 0.231411 0.191460 0.198491 0.205304 0.200063 0.243678 0.213767 0.246014 0.178511 0.406858 0.282479 0.221206 0.225672 0.225415 0.207867 0.205611 0.220712 0.212819 0.222395</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">1.02209019e+00 -1.20474712e-01 -9.98589128e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5979 -0.3062 -2.5382</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6449</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.7888 -125.4520 -128.2829</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3557 -1.1198 -2.7873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0524 -2.6107 -5.4417 -1.3557 -1.1198 -2.7873</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-32.2986 -49.3930 19.7661 5.7305 -11.1184 18.1495 -1.9977 -15.3202 2.4122 14.3223</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10772.8278 -1021.5331 -1001.0126 9.8659 -179.1714 75.0657 -39.3422 -160.0346 -40.6142 -2010.4810 -2016.3428 -329.7067 -55.0000 -35.3462 29.8545</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">-870.1919537</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.154E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.523E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.9867834,-1.941015,-4.0457684,-1.0078938,-0.8325555,-2.0722843</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H29N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0220902 -0.1204747 -0.9985891</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="0.18459453"
                        y3="-0.39540155"
                        z3="0.88867716">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000048742 -0.000006488 0.000158967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000035368 -0.000022914 0.000035822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010939 0.000029608 -0.000018202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002529 -0.000040837 -0.000039671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000003 0.000009894 0.000012570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019653 -0.000001518 0.000003021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011771 0.000010325 0.000017736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001148 0.000036677 0.000002592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000956 0.000018604 0.000003208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000065564 -0.000018023 -0.000067596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000050272 -0.000034270 -0.000013451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000015103 0.000016628 0.000012127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025325 0.000077997 -0.000135430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000034331 0.000007188 0.000007965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000023162 -0.000003564 0.000020407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000085 -0.000009248 0.000018537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000021814 0.000003868 0.000002202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001692 -0.000016289 0.000006966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020120 0.000006349 0.000000427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000022514 0.000020993 0.000020648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011905 -0.000008672 -0.000010574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005355 -0.000010631 -0.000009751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001510 -0.000004776 0.000007675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002167 0.000001865 -0.000008832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008858 0.000000022 -0.000001988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000014369 -0.000001022 -0.000006136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000288 -0.000011931 -0.000003861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011006 -0.000007884 -0.000010342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003851 0.000002419 0.000000550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013786 -0.000015265 0.000000151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002897 -0.000012063 -0.000008297</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000004853 0.000005810 0.000000265</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000002044 -0.000009544 0.000003060</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000003948 0.000005043 0.000009141</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000002701 -0.000000319 0.000011812</array>
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                        y3="-0.70383355"
                        z3="-0.70683158"/>
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                        y3="0.06094643"
                        z3="1.21318269"/>
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                        y3="1.45318384"
                        z3="-0.60186684"/>
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                        z3="-0.08489706"/>
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                        z3="-0.08451433"/>
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                        x3="-2.59213393"
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                        x3="-2.18096559"
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                        id="a50"
                        x3="-6.68420488"
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H29NO/c1-2-15-5-7-18(8-6-15)19(21)10-12-20-11-9-16-3-4-17(13-16)14-20/h5-8,16-17,19,21H,2-4,9-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,6,7,17,18,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,18.3/rA:50ONCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s21;s21;s21;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262133</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H29NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="0.88868"/>
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                        x3="2.33197"
                        y3="-0.70383"
                        z3="-0.70683"/>
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                        id="a3"
                        x3="4.64376"
                        y3="0.06095"
                        z3="1.21318"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.7422"
                        y3="1.45318"
                        z3="-0.60187"/>
                  <atom elementType="C"
                        id="a5"
                        x3="5.05892"
                        y3="0.80917"
                        z3="-0.0849"/>
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                        id="a6"
                        x3="3.53236"
                        y3="0.97765"
                        z3="1.83464"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.0675"
                        y3="1.95589"
                        z3="0.70849"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.16691"
                        y3="-1.39719"
                        z3="0.94749"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.83839"
                        y3="0.50537"
                        z3="-1.42615"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.44163"
                        y3="-1.6609"
                        z3="-0.39189"/>
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                        id="a11"
                        x3="1.23712"
                        y3="-1.38053"
                        z3="-1.48817"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.06734"
                        y3="-0.54957"
                        z3="-1.59887"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.4172"
                        y3="0.24046"
                        z3="-0.28142"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.92308"
                        y3="0.35763"
                        z3="-0.08451"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.59213"
                        y3="-0.41212"
                        z3="0.8957"/>
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                        id="a16"
                        x3="-2.6849"
                        y3="1.22725"
                        z3="-0.90431"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.99466"
                        y3="-0.32159"
                        z3="1.04043"/>
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                        id="a18"
                        x3="-4.08639"
                        y3="1.31236"
                        z3="-0.75745"/>
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                        id="a19"
                        x3="-4.76737"
                        y3="0.53529"
                        z3="0.2154"/>
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                        id="a20"
                        x3="-6.28388"
                        y3="0.59458"
                        z3="0.34216"/>
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                        id="a21"
                        x3="-6.99568"
                        y3="-0.4184"
                        z3="-0.5951"/>
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                        id="a22"
                        x3="5.50136"
                        y3="-0.00206"
                        z3="1.91044"/>
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                        id="a23"
                        x3="3.97099"
                        y3="2.30273"
                        z3="-1.27674"/>
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                        id="a24"
                        x3="5.77582"
                        y3="1.61577"
                        z3="0.16418"/>
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                        id="a25"
                        x3="5.55028"
                        y3="0.15632"
                        z3="-0.83122"/>
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                        id="a26"
                        x3="3.93296"
                        y3="1.54003"
                        z3="2.69823"/>
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                        id="a27"
                        x3="2.68743"
                        y3="0.37435"
                        z3="2.21018"/>
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                        x3="1.96659"
                        y3="1.98718"
                        z3="0.62344"/>
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                        id="a29"
                        x3="3.40742"
                        y3="2.98568"
                        z3="0.92682"/>
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                        x3="3.50848"
                        y3="-1.71022"
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                        x3="5.04407"
                        y3="-2.07685"
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                        x3="1.96119"
                        y3="1.08625"
                        z3="-1.76521"/>
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                        x3="3.39201"
                        y3="0.1834"
                        z3="-2.34444"/>
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                        id="a34"
                        x3="4.17702"
                        y3="-1.66446"
                        z3="-1.23072"/>
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                        x3="3.0122"
                        y3="-2.67986"
                        z3="-0.34918"/>
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                        x3="1.58908"
                        y3="-1.65944"
                        z3="-2.50942"/>
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                        id="a37"
                        x3="1.00644"
                        y3="-2.31483"
                        z3="-0.94761"/>
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                        id="a38"
                        x3="-0.02084"
                        y3="0.1615"
                        z3="-2.44594"/>
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                        id="a39"
                        x3="-0.88219"
                        y3="-1.26079"
                        z3="-1.83016"/>
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                        id="a40"
                        x3="-0.00265"
                        y3="1.27045"
                        z3="-0.39201"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.16907"
                        y3="-0.4872"
                        z3="0.61981"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.99234"
                        y3="-1.05506"
                        z3="1.54632"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.18097"
                        y3="1.85033"
                        z3="-1.6552"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.49773"
                        y3="-0.91869"
                        z3="1.81224"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.65896"
                        y3="1.99727"
                        z3="-1.39623"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.58228"
                        y3="0.38737"
                        z3="1.38784"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.64205"
                        y3="1.61513"
                        z3="0.10473"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.74087"
                        y3="-0.22106"
                        z3="-1.65236"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-8.09455"
                        y3="-0.35551"
                        z3="-0.48697"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.68421"
                        y3="-1.45317"
                        z3="-0.36361"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
               </bondArray>
               <formula concise="C19H29NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H29NO/c1-2-15-5-7-18(8-6-15)19(21)10-12-20-11-9-16-3-4-17(13-16)14-20/h5-8,16-17,19,21H,2-4,9-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,6,7,17,18,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,18.3/rA:50ONCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s21;s21;s21;/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-25718.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=000262133-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262133</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000486 0.000110 0.082799 0.024472</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.922146e-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">1710.5403996723</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="0.184595"
                                 y3="-0.395402"
                                 z3="0.888677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.331975"
                                 y3="-0.703834"
                                 z3="-0.706832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.643763"
                                 y3="0.060946"
                                 z3="1.213183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.742197"
                                 y3="1.453184"
                                 z3="-0.601867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.058917"
                                 y3="0.809169"
                                 z3="-0.084897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.532363"
                                 y3="0.977653"
                                 z3="1.834636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.067497"
                                 y3="1.955887"
                                 z3="0.708487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.166912"
                                 y3="-1.397185"
                                 z3="0.947492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.838391"
                                 y3="0.505373"
                                 z3="-1.426154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.441633"
                                 y3="-1.660901"
                                 z3="-0.391885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.237115"
                                 y3="-1.380534"
                                 z3="-1.488166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.067344"
                                 y3="-0.549574"
                                 z3="-1.598868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.4172"
                                 y3="0.240464"
                                 z3="-0.281423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.923078"
                                 y3="0.357632"
                                 z3="-0.084514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.592134"
                                 y3="-0.412124"
                                 z3="0.8957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.684897"
                                 y3="1.227252"
                                 z3="-0.904307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.994656"
                                 y3="-0.321594"
                                 z3="1.040428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.08639"
                                 y3="1.312358"
                                 z3="-0.757446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.767374"
                                 y3="0.53529"
                                 z3="0.215396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.283879"
                                 y3="0.594576"
                                 z3="0.342159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.995679"
                                 y3="-0.418398"
                                 z3="-0.595104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.501365"
                                 y3="-0.002057"
                                 z3="1.910439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.970987"
                                 y3="2.302727"
                                 z3="-1.276744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.77582"
                                 y3="1.615767"
                                 z3="0.164178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.550278"
                                 y3="0.156321"
                                 z3="-0.831219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.932957"
                                 y3="1.540033"
                                 z3="2.69823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.687433"
                                 y3="0.374346"
                                 z3="2.210175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.96659"
                                 y3="1.987177"
                                 z3="0.623435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.407421"
                                 y3="2.985679"
                                 z3="0.926819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.508481"
                                 y3="-1.710217"
                                 z3="1.781341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.044074"
                                 y3="-2.076848"
                                 z3="0.966158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.96119"
                                 y3="1.086249"
                                 z3="-1.76521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.392005"
                                 y3="0.183398"
                                 z3="-2.344439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.177016"
                                 y3="-1.66446"
                                 z3="-1.230723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.012198"
                                 y3="-2.679863"
                                 z3="-0.349182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.589076"
                                 y3="-1.65944"
                                 z3="-2.509423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.006442"
                                 y3="-2.314832"
                                 z3="-0.947609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.020841"
                                 y3="0.161504"
                                 z3="-2.445935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.882189"
                                 y3="-1.260786"
                                 z3="-1.830159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.002653"
                                 y3="1.270447"
                                 z3="-0.392005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.169069"
                                 y3="-0.487204"
                                 z3="0.619813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.992339"
                                 y3="-1.055056"
                                 z3="1.546318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.180966"
                                 y3="1.850328"
                                 z3="-1.6552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.49773"
                                 y3="-0.918686"
                                 z3="1.812238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.658955"
                                 y3="1.997273"
                                 z3="-1.39623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.582279"
                                 y3="0.387365"
                                 z3="1.387844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.642053"
                                 y3="1.615131"
                                 z3="0.104728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.740872"
                                 y3="-0.221056"
                                 z3="-1.652361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.094548"
                                 y3="-0.355507"
                                 z3="-0.486966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.684205"
                                 y3="-1.453172"
                                 z3="-0.363609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H29NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H29NO/c1-2-15-5-7-18(8-6-15)19(21)10-12-20-11-9-16-3-4-17(13-16)14-20/h5-8,16-17,19,21H,2-4,9-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,6,7,17,18,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,18.3/rA:50ONCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.293627 7.505081 6.046339 7.522036 6.662035 7.178894 5.633840 4.968393 6.635823 5.702886 6.603479 3.687492 4.540802 5.110561 4.401514 2.593738 2.335987 1.773135 0.000000 2.109564 3.073661 5.062480 3.755175 5.091815 4.188078 3.332676 5.127942 3.118707 4.522821 3.125107 2.184761 1.115770 2.148445 3.345839 2.731072 4.530182 4.100270 4.859214 6.360000 7.196934 6.100388 4.199783 5.815439 5.680601 5.011113 3.848493 2.328677 4.038554 5.092725 6.206323 2.403393 4.064158 5.175593 4.969518 3.949848 3.765793 2.334248 3.041219 0.000000 1.024648 1.777432 3.567360 3.446534 4.160302 3.034264 3.095252 3.150000 2.820962 2.750572 2.290468 2.540699 1.964173 3.281950 3.772055 4.485015 5.183474 5.723208 6.037417 7.536164 8.254930 4.546413 4.385361 5.084510 4.659894 4.008564 2.361556 2.599733 4.143113 2.884052 4.202688 2.965054 3.765361 3.722655 3.023877 3.367887 2.413189 3.351943 3.287621 2.342231 0.000000 2.367842 4.888735 6.737528 6.617467 7.473714 5.893841 5.947241 6.197743 5.882727 5.801011 4.443355 3.722004 2.738626 2.158726 1.093810 3.419668 2.191612 3.911141 3.464300 4.752747 5.479456 7.576080 7.403083 8.329940 8.000699 6.570428 4.938032 5.077402 6.772645 5.544681 7.133846 5.584066 6.757434 6.792957 5.592701 5.444341 4.098706 4.615724 3.560246 3.622694 3.342958 0.000000 4.136483 5.271601 7.616196 6.029187 7.481027 6.751492 5.757128 7.590514 5.201472 6.748208 4.706341 3.198453 2.754958 2.182132 3.434362 1.098185 3.908085 2.173940 3.452240 4.732890 5.427005 8.669678 6.180163 8.165513 7.957433 7.511903 6.389128 4.734250 6.259865 7.540365 8.631074 4.213475 5.857620 7.277214 7.014076 5.221244 5.292335 2.853687 3.375865 2.583984 4.675733 4.327419 0.000000 4.801141 7.282633 9.213329 8.907865 9.895156 8.251000 8.167870 8.720824 8.144556 8.273000 6.632829 5.603589 4.730515 3.443180 2.174383 3.907817 1.097858 3.427832 2.176387 2.764312 3.505044 10.041502 9.572799 10.709126 10.445380 8.826481 7.311419 7.186426 8.861120 8.045302 9.649001 7.650853 8.985570 9.223178 8.010774 7.501645 6.313627 6.272271 5.143562 5.464129 5.806950 2.523152 5.005793 0.000000 5.865635 7.526244 9.853880 8.456146 9.877663 8.864300 8.008096 9.742243 7.644400 8.944857 6.795710 5.254558 4.724580 3.448774 3.915340 2.175276 3.428664 1.097718 2.178643 2.762233 3.455076 10.870303 8.636173 10.557696 10.389263 9.528621 8.343229 6.926543 8.452214 9.515747 10.785551 6.692715 8.307057 9.566089 9.045358 7.324523 7.133879 5.097453 5.006716 4.818495 6.648528 5.008607 2.495814 4.338557 0.000000 6.830262 9.221839 11.232145 10.568336 11.741564 10.141698 9.799998 10.905211 9.832677 10.384683 8.517031 7.227910 6.388758 4.886397 4.099103 4.598799 2.705386 3.418676 2.165732 1.106994 2.179962 12.101207 11.051700 12.479140 12.335986 10.659078 9.306125 8.730801 10.332371 10.313977 11.892109 9.133513 10.651661 11.261852 10.221504 9.281656 8.387186 7.602719 6.750035 6.873076 7.838248 4.813859 5.547246 2.496242 3.747272 0.000000 7.159605 9.304268 11.446126 10.409522 11.730227 10.340102 9.734269 11.252467 9.667160 10.614129 8.578613 7.128463 6.386518 4.887314 4.597526 4.102156 3.411033 2.714117 2.166270 1.107337 2.179462 12.382992 10.724639 12.418015 12.314912 10.888651 9.644261 8.632277 10.175764 10.812137 12.285696 8.819987 10.427397 11.383822 10.576274 9.236238 8.663227 7.242884 6.722404 6.666872 8.105477 5.552290 4.801454 3.732819 2.516264 1.776899 0.000000 7.378981 9.134750 11.743116 10.667772 11.947942 10.914917 10.320697 11.274851 9.609430 10.360761 8.063475 6.681823 6.487010 5.099428 4.872489 4.371283 3.847457 3.193510 2.820509 2.202773 1.105289 12.752014 11.011562 12.780505 12.324328 11.660176 10.206205 9.266900 10.950944 10.911331 12.214154 8.800435 10.164534 11.020956 10.142307 8.496560 8.056143 6.777531 5.952883 7.015460 8.234123 5.785816 5.008331 4.185907 3.053026 3.104541 2.543366 0.000000 8.392747 10.434656 12.858013 11.974686 13.211047 11.931145 11.461365 12.388953 11.006923 11.610192 9.441028 8.106170 7.703188 6.225558 5.673758 5.651869 4.375294 4.349743 3.515241 2.206497 1.105967 13.810189 12.380109 14.024871 13.658761 12.585683 11.138149 10.389786 12.060581 11.900031 13.330340 10.238673 11.648241 12.363568 11.348190 9.978133 9.320899 8.324038 7.392011 8.254181 9.330429 6.469974 6.418795 4.305881 4.262116 2.520660 2.518582 1.791274 0.000000 7.061693 9.053773 11.536970 10.826520 11.962307 10.729373 10.385893 10.930181 9.779813 10.128008 8.001076 6.791554 6.492342 5.101493 4.406210 4.844739 3.238126 3.814696 2.821962 2.202644 1.105153 12.480591 11.334624 12.843254 12.348753 11.448068 9.888973 9.361972 11.099978 10.419104 11.819889 9.118991 10.398656 10.897828 9.773700 8.549517 7.760771 7.165450 5.987585 7.215403 7.973338 5.081331 5.732406 3.130600 4.132011 2.542745 3.104126 1.783873 1.791411 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H29NO</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="0.131815"
                                 y3="-0.174813"
                                 z3="-1.050686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.234295"
                                 y3="1.055709"
                                 z3="0.097101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.591717"
                                 y3="-0.703419"
                                 z3="-0.884602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.615867"
                                 y3="-0.710023"
                                 z3="1.372216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.956713"
                                 y3="-0.504402"
                                 z3="0.613521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.486501"
                                 y3="-1.816723"
                                 z3="-0.856054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.973847"
                                 y3="-1.91096"
                                 z3="0.616888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.128092"
                                 y3="0.61201"
                                 z3="-1.576573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.701332"
                                 y3="0.537386"
                                 z3="1.419705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.366602"
                                 y3="1.631237"
                                 z3="-0.698611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.126208"
                                 y3="2.060519"
                                 z3="0.269216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.192815"
                                 y3="1.459426"
                                 z3="0.819876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.514093"
                                 y3="0.028423"
                                 z3="0.244349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.014874"
                                 y3="-0.194833"
                                 z3="0.11025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.642911"
                                 y3="-0.185108"
                                 z3="-1.15721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.81351"
                                 y3="-0.391359"
                                 z3="1.264471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.041585"
                                 y3="-0.354756"
                                 z3="-1.262757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.211014"
                                 y3="-0.557993"
                                 z3="1.153967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.851088"
                                 y3="-0.538063"
                                 z3="-0.112486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.363774"
                                 y3="-0.672778"
                                 z3="-0.22652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.088883"
                                 y3="0.696419"
                                 z3="-0.122808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.470782"
                                 y3="-1.07174"
                                 z3="-1.447808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.811948"
                                 y3="-0.971915"
                                 z3="2.431693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.669127"
                                 y3="-1.291041"
                                 z3="0.930148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.434674"
                                 y3="0.471197"
                                 z3="0.824242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.904836"
                                 y3="-2.785695"
                                 z3="-1.185646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.662051"
                                 y3="-1.572363"
                                 z3="-1.548504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.870538"
                                 y3="-1.891684"
                                 z3="0.667376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.305354"
                                 y3="-2.858622"
                                 z3="1.081352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.499689"
                                 y3="0.348447"
                                 z3="-2.449767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.015103"
                                 y3="1.146079"
                                 z3="-1.976177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.806035"
                                 y3="0.276661"
                                 z3="2.013275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.231563"
                                 y3="1.355497"
                                 z3="1.970116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.076318"
                                 y3="2.149596"
                                 z3="-0.011546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.953353"
                                 y3="2.410847"
                                 z3="-1.36641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.451173"
                                 y3="2.90571"
                                 z3="0.920891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.925412"
                                 y3="2.471386"
                                 z3="-0.735371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.182123"
                                 y3="1.41092"
                                 z3="1.925702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.003953"
                                 y3="2.158872"
                                 z3="0.543973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.11793"
                                 y3="-0.718732"
                                 z3="0.972194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.108947"
                                 y3="0.068476"
                                 z3="-0.861142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.014573"
                                 y3="-0.06665"
                                 z3="-2.044667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.341478"
                                 y3="-0.425376"
                                 z3="2.25545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.512503"
                                 y3="-0.354079"
                                 z3="-2.254487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.812383"
                                 y3="-0.716777"
                                 z3="2.05847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.627479"
                                 y3="-1.146713"
                                 z3="-1.19155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.743592"
                                 y3="-1.340633"
                                 z3="0.570915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.868954"
                                 y3="1.184924"
                                 z3="0.843969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.18478"
                                 y3="0.573078"
                                 z3="-0.206226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.755713"
                                 y3="1.378845"
                                 z3="-0.925713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                        </bondArray>
                        <formula concise="C19H29NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H29NO/c1-2-15-5-7-18(8-6-15)19(21)10-12-20-11-9-16-3-4-17(13-16)14-20/h5-8,16-17,19,21H,2-4,9-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,6,7,17,18,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,15.3,18.3/rA:50ONCCCCCCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s20;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8479445 0.1179348 0.1165650</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17020 NPrTT= 84783 LenC2= 14452 LenP2D= 45206.</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= 268 RedAO= T EigKep= 8.23D-04 NBF= 268</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268</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= 258 258 258 258 258 MxSgAt= 50 MxSgA2= 50.</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">-869.769626675468</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-869.878850868673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109224193205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.172238009530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293387140857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.181971022727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009733013197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.190759056524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008788033797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191432607919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000673551395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191491070220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058462301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191500067186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008996966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191841905526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000341838339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191843275457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001369931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191842896846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000378611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191843689764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000792918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191843705390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191843706690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191843706785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-870.191843706740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-870.191843707</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.654997576559e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.443671743865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.997439742830e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=659645291.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      237790 IEndB=      237790 NGot=   939524096 MDV=   289611226</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   289611226 LenY=   289538961</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=  36046 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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=11111111111111111111111111111111111111111111111111</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= 939523324 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=659422057.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.16D+02 6.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 6.86D+01 1.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 1.61D-01 4.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 3.38D-05 1.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 7.27D-09 7.36D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.73D-13 4.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.42D-16 1.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 675 with 153 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 211.22 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">280.321 5.254 163.832 0.139 -1.748 189.510</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">403.840 17.247 262.059 3.656 -5.698 372.441</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">PT5315.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 22:24:41 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.71718 -14.00797 -9.93832 -9.92595 -9.92363 -9.92263 -9.90109 -9.89715 -9.89600 -9.89505 -9.89466 -9.89167 -9.89067 -9.88957 -9.88942 -9.88842 -9.88680 -9.88227 -9.88206 -9.87890 -9.87769 -0.89528 -0.84469 -0.76381 -0.75600 -0.70962 -0.70244 -0.68771 -0.65678 -0.65459 -0.63720 -0.61963 -0.60879 -0.58718 -0.55258 -0.53332 -0.52985 -0.51650 -0.49233 -0.48962 -0.47729 -0.45340 -0.43624 -0.42785 -0.42378 -0.42083 -0.40505 -0.40176 -0.39050 -0.38992 -0.38138 -0.37353 -0.36650 -0.36164 -0.35772 -0.35139 -0.35015 -0.34150 -0.33377 -0.32878 -0.32072 -0.30948 -0.30360 -0.30096 -0.29518 -0.28914 -0.28484 -0.28172 -0.27939 -0.27662 -0.27555 -0.27089 -0.26811 -0.26152 -0.25352 -0.20984 -0.19921 -0.18756 -0.18129</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.02250 -0.01821 0.05132 0.08030 0.08377 0.08665 0.09356 0.09828 0.10194 0.10274 0.10641 0.10879 0.11148 0.11459 0.11807 0.12401 0.12570 0.13341 0.13831 0.14308 0.14893 0.15081 0.15395 0.15705 0.16010 0.16492 0.16987 0.17206 0.17498 0.17852 0.18200 0.18757 0.18937 0.19145 0.19694 0.20193 0.20529 0.20992 0.21322 0.21606 0.23087 0.23242 0.23513 0.24236 0.24680 0.25629 0.26309 0.26569 0.27618 0.27724 0.27914 0.28228 0.29042 0.29155 0.29468 0.29971 0.30351 0.31489 0.32091 0.32643 0.32919 0.33288 0.34203 0.34636 0.35439 0.36047 0.36380 0.36690 0.37312 0.37774 0.38174 0.38610 0.39319 0.39976 0.40890 0.41574 0.42023 0.42437 0.42668 0.42851 0.43827 0.44516 0.44991 0.45414 0.45947 0.46136 0.46591 0.47487 0.47850 0.48243 0.48657 0.49351 0.51155 0.52730 0.53537 0.54427 0.55304 0.56343 0.57668 0.58061 0.58766 0.59187 0.59854 0.62573 0.64704 0.65205 0.67559 0.68553 0.69053 0.69683 0.70437 0.76115 0.77791 0.79111 0.80282 0.84558 0.86858 0.89014 0.89812 0.91269 0.92437 0.94325 0.95147 0.95977 0.97786 0.98077 0.98634 0.98960 1.00080 1.02260 1.03354 1.03652 1.05892 1.06274 1.06790 1.07199 1.08775 1.09336 1.09991 1.10816 1.11443 1.12202 1.12558 1.12761 1.13455 1.14745 1.15797 1.16405 1.17769 1.19439 1.20300 1.21929 1.23747 1.24995 1.28122 1.30217 1.31388 1.33976 1.35740 1.39046 1.39848 1.44375 1.47155 1.49668 1.50629 1.52970 1.64518 1.84683 22.35800 22.46736 22.53346 22.55139 22.55805 22.58544 22.59710 22.59910 22.64505 22.65232 22.66008 22.67068 22.68139 22.68518 22.70067 22.70436 22.71087 22.73968 22.80920 31.55469 41.60767</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.490936 -0.197182 -0.050567 -0.105090 -0.482951 -0.484381 -0.452533 -0.463976 -0.409465 -0.337333 -0.391200 -0.490156 -0.181322 0.422436 -0.408301 -0.411251 -0.405144 -0.416812 0.490530 -0.534876 -0.674472 0.207300 0.211875 0.211364 0.206886 0.219147 0.231988 0.225230 0.213980 0.209517 0.198535 0.231374 0.191400 0.198390 0.205230 0.200099 0.243709 0.213672 0.245925 0.178458 0.406834 0.282480 0.221200 0.225656 0.225394 0.207855 0.205594 0.220699 0.212810 0.222376</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.084102 -0.197182 0.156734 0.106785 -0.064701 -0.033245 -0.013322 -0.055924 0.013309 0.066288 0.052608 -0.030559 -0.002864 0.422436 -0.125821 -0.190051 -0.179488 -0.191418 0.490530 -0.121426 -0.018587</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">9.93303033e-01 7.10269956e-01 7.52083432e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.80321313e+02 5.25367635e+00 1.63831578e+02 1.39023288e-01 -1.74838247e+00 1.89510063e+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">-24.5716 -14.6668 -7.0936 -0.0007 -0.0005 -0.0003 10.7284 20.8153 26.7622</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">-22.0604 19.6756 26.6113 39.3047 58.8264 67.6571 107.1434 130.2662 140.1301 162.9119 192.6576 204.7628 223.0070 242.3775 284.4414 290.2850 310.6568 342.5873 350.9421 366.2364 375.8649 401.3679 411.1372 428.3677 452.6977 470.0718 521.5610 537.5729 585.0759 612.1136 637.7621 674.9518 702.0011 710.8601 745.9143 757.9069 771.0648 776.1695 781.2610 800.3993 816.3626 832.1260 856.3005 861.1570 868.5511 884.1658 898.5167 926.4829 941.5404 949.0881 953.0805 961.8420 967.3685 981.7743 987.6166 1004.0114 1005.9248 1015.0236 1033.8745 1036.5928 1041.8365 1061.5787 1069.6485 1078.7963 1085.5833 1103.5894 1117.4722 1122.7743 1129.4573 1171.9785 1180.8106 1186.9387 1201.6162 1205.8560 1210.1738 1215.2590 1218.7966 1226.4693 1232.8331 1240.3660 1253.0668 1267.4928 1272.8001 1291.1558 1302.3833 1304.6506 1310.2319 1311.7768 1317.6444 1323.2856 1324.4014 1334.6391 1339.8631 1352.3672 1367.3652 1373.5823 1384.0679 1385.9502 1392.6994 1406.5256 1450.2090 1455.8799 1456.6217 1462.9404 1466.3143 1469.8268 1471.6503 1472.6041 1478.2692 1487.3905 1488.4323 1492.0807 1510.6323 1584.2742 1624.9377 2861.6198 2890.0823 2897.2322 2906.0457 2963.2365 2968.6999 2976.2246 2976.8798 2982.8415 2985.2637 2992.1929 2996.1204 3001.0622 3016.1612 3020.0304 3028.4244 3032.7837 3033.2159 3039.6709 3042.4520 3048.3127 3061.3395 3071.2728 3074.2830 3081.1878 3099.3275 3112.2904 3125.7954 3168.3876</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">2.4800 3.6840 3.8418 3.6730 4.3191 4.2462 2.3759 3.0427 2.8438 3.1923 1.9328 2.0378 1.8067 2.7838 3.0172 2.9671 2.2033 2.5941 2.9044 2.3365 3.1140 3.1623 3.5760 1.9211 3.3518 2.4074 3.6956 2.8850 2.5990 3.5344 6.6660 3.0672 2.4857 3.2483 2.6367 2.5395 1.6122 3.0664 1.1635 3.5089 2.3447 1.5206 1.9180 1.6938 2.7135 1.9183 2.2029 1.9610 1.4400 1.4329 1.5531 2.0648 2.3524 1.7488 1.5683 2.3321 1.9443 2.7097 2.1813 1.7520 1.7749 2.0624 2.6334 2.3589 3.1811 1.4693 1.6743 1.4050 1.7785 1.4024 1.1502 1.2427 1.4248 1.3673 2.0716 2.2140 1.5343 1.1914 1.3372 1.2608 1.3182 1.3476 1.2509 1.3272 1.3724 1.2221 1.5289 1.4871 1.5346 1.3223 1.2420 1.3429 1.4580 1.3477 1.3339 1.2824 1.2222 4.3146 1.3515 2.7060 1.1895 1.0941 1.0911 1.0891 1.0893 1.0437 1.0820 1.0700 1.1051 1.1190 1.0917 1.1615 2.4239 6.7422 6.4777 1.0709 1.0809 1.0702 1.0701 1.0637 1.0672 1.0352 1.0683 1.0594 1.0705 1.0612 1.0684 1.0734 1.0824 1.0844 1.0987 1.0898 1.1016 1.0962 1.1003 1.1009 1.0970 1.1036 1.1000 1.1011 1.0865 1.0900 1.0963 1.0936</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0007 0.0008 0.0016 0.0033 0.0088 0.0115 0.0161 0.0304 0.0329 0.0499 0.0423 0.0503 0.0529 0.0964 0.1438 0.1473 0.1253 0.1794 0.2108 0.1846 0.2592 0.3001 0.3561 0.2077 0.4047 0.3134 0.5923 0.4912 0.5242 0.7802 1.5975 0.8233 0.7217 0.9671 0.8643 0.8595 0.5648 1.0884 0.4184 1.3244 0.9207 0.6204 0.8286 0.7401 1.2061 0.8835 1.0479 0.9917 0.7521 0.7605 0.8312 1.1255 1.2970 0.9932 0.9013 1.3851 1.1592 1.6449 1.3738 1.1092 1.1350 1.3694 1.7752 1.6175 2.2088 1.0544 1.2319 1.0435 1.3367 1.1349 0.9449 1.0315 1.2121 1.1714 1.7875 1.9265 1.3429 1.0559 1.1975 1.1428 1.2195 1.2756 1.1940 1.3036 1.3715 1.2256 1.5465 1.5077 1.5697 1.3642 1.2836 1.4093 1.5422 1.4522 1.4694 1.4256 1.3795 4.8830 1.5444 3.1541 1.4739 1.3664 1.3640 1.3733 1.3799 1.3285 1.3807 1.3671 1.4228 1.4586 1.4251 1.5235 3.2590 9.9704 10.0774 5.1667 5.3194 5.2927 5.3243 5.5032 5.5417 5.4027 5.5778 5.5535 5.6210 5.5981 5.6507 5.6960 5.8016 5.8275 5.9368 5.9056 5.9712 5.9673 6.0011 6.0271 6.0570 6.1331 6.1252 6.1590 6.1491 6.2204 6.3111 6.4685</array>
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            </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:rmsd" units="nonsi:unknown">9.248E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H29N1O1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0222711 -0.1203713 -0.9986172</array>
                  <array dataType="xsd:double"
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      </module>
   </module>
</module>
