<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021668</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-5.2900"
                        y3="0.4633"
                        z3="-0.4687"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.6492"
                        y3="3.9127"
                        z3="-0.4043"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0821"
                        y3="-0.6403"
                        z3="-0.1130"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.5844"
                        y3="-0.3275"
                        z3="0.3531"/>
                  <atom elementType="C" id="a5" x3="1.4217" y3="1.3723" z3="0.4084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4182"
                        y3="-1.3091"
                        z3="0.2806"/>
                  <atom elementType="C" id="a7" x3="0.1838" y3="0.5736" z3="0.8064"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8808"
                        y3="0.2794"
                        z3="-1.0242"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.8433"
                        y3="-1.0070"
                        z3="0.9072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2814"
                        y3="1.9360"
                        z3="-1.0112"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6845"
                        y3="2.5125"
                        z3="1.4004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0753"
                        y3="-1.6269"
                        z3="-0.1068"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.1169"
                        y3="1.1772"
                        z3="-0.9776"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.0417"
                        y3="-0.0587"
                        z3="0.8769"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4696"
                        y3="2.8277"
                        z3="-1.3713"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.8563"
                        y3="3.3820"
                        z3="0.9450"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7972"
                        y3="-1.8027"
                        z3="1.0566"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.3706"
                        y3="-2.3177"
                        z3="-1.2649"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.8590"
                        y3="-2.7073"
                        z3="1.0623"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.4323"
                        y3="-3.2224"
                        z3="-1.2593"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.1765"
                        y3="-3.4171"
                        z3="-0.0957"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.1952"
                        y3="-0.2816"
                        z3="-1.1414"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.3749"
                        y3="0.4782"
                        z3="1.0629"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3112"
                        y3="0.7322"
                        z3="0.4267"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.6469"
                        y3="-2.1163"
                        z3="-0.4283"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.3001"
                        y3="-1.7946"
                        z3="1.2591"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.6421"
                        y3="1.2879"
                        z3="0.7366"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.2247"
                        y3="0.2852"
                        z3="1.8631"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0378"
                        y3="-0.5185"
                        z3="-1.7616"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.0384"
                        y3="0.8829"
                        z3="-1.3777"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.6690"
                        y3="-1.3405"
                        z3="1.9373"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.0748"
                        y3="-1.9035"
                        z3="0.3172"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3520"
                        y3="2.5134"
                        z3="-1.1007"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.2374"
                        y3="1.1339"
                        z3="-1.7544"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.9004"
                        y3="2.1024"
                        z3="2.3942"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.7874"
                        y3="3.1374"
                        z3="1.5010"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.9187"
                        y3="2.0626"
                        z3="-0.3609"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.3359"
                        y3="1.5362"
                        z3="-1.9892"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.9329"
                        y3="-0.5995"
                        z3="1.2138"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.8874"
                        y3="0.7698"
                        z3="1.5792"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.3862"
                        y3="2.2286"
                        z3="-1.4387"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.3012"
                        y3="3.2646"
                        z3="-2.3618"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.9686"
                        y3="4.2218"
                        z3="1.6395"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.7908"
                        y3="2.8088"
                        z3="0.9842"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.0855"
                        y3="1.1005"
                        z3="-0.4407"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.4579"
                        y3="4.4723"
                        z3="-0.6733"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.5678"
                        y3="-1.2964"
                        z3="1.9865"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.7955"
                        y3="-2.1740"
                        z3="-2.1746"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.4345"
                        y3="-2.8645"
                        z3="1.9699"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.6791"
                        y3="-3.7758"
                        z3="-2.1607"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.0021"
                        y3="-4.1227"
                        z3="-0.0909"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
               </bondArray>
               <formula concise="C 19 H 30 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</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/C19H30N2/c1-2-4-18(5-3-1)19(14-16-6-10-20-11-7-16)15-17-8-12-21-13-9-17/h1-5,16-17,19-21H,6-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,13,14,15,16,6,7,4,5,12,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,18.3/rA:51NNCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s4;s5;s5;s3;s1s8;s1s9;s2s10;s2s11;s12;s12;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s18;s19;s20;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-21365.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=000021668.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000021668</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">13 14 45 15 16 46 6 7 12 22 6 8 9 23 7 10 11 24 25 26 27 28 13 29 30 14 31 32 15 33 34 16 35 36 17 18 37 38 39 40 41 42 43 44 19 47 20 48 21 49 21 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4645 1.4645 1.0196 1.4644 1.4646 1.0196 1.5451 1.5458 1.5209 1.095 1.526 1.534 1.5341 1.094 1.526 1.5339 1.534 1.096 1.0984 1.0987 1.0942 1.0961 1.5285 1.0977 1.0949 1.5285 1.0967 1.0979 1.5286 1.0978 1.0944 1.5286 1.0966 1.0979 1.3804 1.3804 1.0971 1.0955 1.0955 1.097 1.0971 1.0956 1.0955 1.097 1.3949 1.0834 1.3949 1.0858 1.3948 1.0861 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">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 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">13 13 14 15 15 16 6 6 6 7 7 12 6 6 6 8 8 9 7 7 7 10 10 11 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 13 13 29 4 4 4 14 14 31 5 5 5 15 15 33 5 5 5 16 16 35 3 3 17 1 1 1 8 8 37 1 1 1 9 9 39 2 2 2 10 10 41 2 2 2 11 11 43 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">14 45 45 16 46 46 7 12 22 12 22 22 8 9 23 9 23 23 10 11 24 11 24 24 4 25 26 25 26 26 5 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 18 18 8 37 38 37 38 38 9 39 40 39 40 40 10 41 42 41 42 42 11 43 44 43 44 44 19 47 47 20 48 48 21 49 49 21 50 50 20 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">110.9293 109.2599 109.2564 110.9288 109.2512 109.2556 109.7028 112.101 106.9608 112.0919 108.6092 107.1536 111.0687 111.0605 110.9896 109.9357 109.1573 104.4184 111.0715 111.0595 110.3845 109.9386 107.7171 106.5145 113.2349 109.4962 108.9772 110.1365 108.9093 105.8096 113.2923 110.1738 111.912 104.7137 111.031 105.1549 111.1789 110.0713 111.0565 109.3758 107.9568 107.0852 111.1873 110.0917 109.9135 109.3838 109.3067 106.8555 111.1807 110.254 111.2751 109.3932 107.3869 107.2228 111.1906 109.9881 110.0187 109.3786 109.2639 106.8998 118.9492 118.9474 122.1034 111.8431 110.0474 108.6921 110.1876 109.0263 106.901 111.8561 108.698 110.0518 108.9923 110.2173 106.8794 111.8374 110.041 108.6857 110.2031 109.0337 106.8963 111.8501 108.7084 110.042 109.0117 110.1924 106.892 118.9541 123.5835 117.4353 118.9481 121.5571 119.4947 119.9922 120.0406 119.9658 119.9973 120.0054 119.9973 120.0049 119.9986 119.9964</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="162">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">14 14 14 45 45 45 13 13 13 45 45 45 16 16 16 46 46 46 15 15 15 46 46 46 7 7 7 12 12 12 22 22 22 6 6 6 12 12 12 22 22 22 6 6 7 7 22 22 8 8 8 9 9 9 23 23 23 6 6 6 9 9 9 23 23 23 6 6 6 8 8 8 23 23 23 10 10 10 11 11 11 24 24 24 7 7 7 11 11 11 24 24 24 7 7 7 10 10 10 24 24 24 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 3 3 18 18 3 3 17 17 12 12 47 47 12 12 48 48 17 17 49 49 18 18 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 1 1 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">8 37 38 8 37 38 9 39 40 9 39 40 10 41 42 10 41 42 11 43 44 11 43 44 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 17 18 17 18 17 18 3 25 26 3 25 26 3 25 26 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 3 27 28 3 27 28 3 27 28 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 2 43 44 2 43 44 2 43 44 19 47 19 47 20 48 20 48 21 49 21 49 21 50 21 50 20 51 20 51 19 51 19 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">58.6248 -64.1977 179.0484 179.1326 56.3101 -60.4438 -58.5975 -178.9908 64.2753 -179.1074 60.4992 -56.2347 58.628 -64.2059 179.0531 179.1289 56.2951 -60.4459 -58.5995 -179.0203 64.2302 -179.0979 60.4814 -56.2682 51.805 175.1329 -69.5662 177.0155 -59.6566 55.6443 -65.8137 57.5142 172.8151 -174.7787 -57.857 58.7579 60.0056 176.9273 -66.4578 -58.1933 58.7284 175.3433 -90.0203 89.9986 33.8652 -146.1159 152.9244 -27.0567 64.0882 -58.8864 -174.5024 -173.2355 63.7899 -51.826 -57.5441 179.4813 63.8654 175.4907 54.1337 -64.2804 52.1668 -69.1901 172.3957 -61.8123 176.8308 58.4167 -175.4672 63.1464 -54.2983 -52.1385 -173.5249 69.0304 64.8417 -56.5447 -173.9894 60.6748 -59.4081 -172.3968 -176.6438 63.2732 -49.7154 -58.7369 -178.8198 68.1915 175.4952 53.9911 -64.8489 52.1686 -69.3354 171.8245 -63.5104 174.9855 56.1455 -175.4741 63.2139 -54.286 -52.1405 -173.4525 69.0476 64.2958 -57.0162 -174.516 -55.9593 66.7834 -176.1878 65.8036 -171.4537 -54.4249 -178.0061 -55.2634 61.7654 55.9017 176.1232 -66.877 177.701 -62.0774 54.9224 -65.6222 54.5993 171.5992 -55.9628 66.7788 -176.1847 66.0426 -171.2158 -54.1793 -177.9074 -55.1658 61.8707 55.8995 176.1431 -66.8446 177.5674 -62.189 54.8233 -65.7298 54.5139 171.5261 -179.9827 1.9588 -0.0023 -178.0607 179.9878 -0.1478 0.0073 179.8717 -0.0005 -179.5757 178.1771 -1.3981 -0.0096 179.9449 -179.8768 0.0777 -0.0018 -179.8945 179.5737 -0.319 0.0069 179.8996 -179.9475 -0.0548</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 17391 NPrTT= 86436 LenC2= 15452 LenP2D= 48266.</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= 270 RedAO= T EigKep= 8.31D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 10 out of a maximum of 306</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="317">2.79454 2.79535 1.94224 2.79615 2.79601 1.94271 2.95197 2.93916 2.89423 2.09413 2.92917 2.93152 2.93261 2.10146 2.92720 2.93182 2.93280 2.10053 2.09727 2.09889 2.09551 2.09919 2.91771 2.09438 2.09299 2.91595 2.09464 2.09386 2.91745 2.09528 2.09157 2.91515 2.09489 2.09470 2.68470 2.68004 2.12044 2.09002 2.08992 2.12016 2.11928 2.09020 2.09015 2.11948 2.66817 2.07326 2.67234 2.07446 2.67398 2.07182 2.67078 2.07160 2.07094 1.96814 1.96461 1.96539 1.96517 1.96237 1.96289 1.94809 1.90921 1.87553 1.96764 1.88773 1.87165 1.96930 1.92394 1.90242 1.91015 1.88267 1.87240 1.96707 1.92964 1.89111 1.91006 1.88070 1.88266 2.03159 1.88918 1.89217 1.89377 1.89709 1.85199 2.01865 1.89704 1.90076 1.89016 1.89884 1.85124 1.94218 1.90423 1.93386 1.89848 1.90210 1.88168 1.94463 1.92036 1.90823 1.91377 1.89584 1.87969 1.94178 1.90788 1.93011 1.89866 1.89953 1.88473 1.94628 1.92032 1.90775 1.91315 1.89447 1.88049 2.11639 2.10631 2.06010 1.91675 1.96158 1.89807 1.89012 1.92164 1.87526 1.91096 1.89836 1.96150 1.92356 1.89246 1.87681 1.91691 1.96085 1.89740 1.88897 1.92231 1.87705 1.91064 1.89806 1.96195 1.92317 1.89299 1.87684 2.11276 2.08799 2.08243 2.11561 2.07959 2.08798 2.09888 2.09186 2.09245 2.09597 2.09233 2.09489 2.08305 2.09984 2.10030 1.05364 -1.05165 -3.12567 -2.98252 1.19538 -0.87865 -1.05503 3.12527 1.04917 2.98154 0.87865 -1.19745 1.05778 -1.04567 -3.12104 -2.98635 1.19339 -0.88197 -1.05723 3.12391 1.04771 2.98717 0.88513 -1.19108 1.04621 -3.09962 -1.09793 -3.04717 -0.90982 1.09187 -1.02075 1.11660 3.11829 3.12429 -1.02921 0.98025 0.96720 3.09689 -1.17684 -1.09923 1.03046 3.03991 -1.22325 1.88792 0.95523 -2.21679 3.03105 -0.14097 1.04419 -1.09076 -3.09742 -3.09762 1.05062 -0.95604 -1.04685 3.10139 1.09473 3.08005 0.98517 -1.08388 0.93099 -1.16389 3.05024 -1.10075 3.08755 1.01850 -3.11272 1.04403 -1.01697 -0.93701 -3.06345 1.15874 1.10122 -1.02522 -3.08621 1.06810 -1.06525 -3.07003 -3.07120 1.07863 -0.92615 -1.01146 3.13837 1.13359 3.08361 0.98638 -1.08642 0.92882 -1.16841 3.04198 -1.11397 3.07198 0.99919 -3.11112 1.04532 -1.01635 -0.93439 -3.06114 1.16038 1.10717 -1.01958 -3.08125 -0.98191 1.16604 -3.07146 1.11637 -3.01886 -0.97317 -3.11959 -0.97164 1.07405 0.98901 3.07648 -1.15671 3.11926 -1.07646 0.97354 -1.11403 0.97343 3.02343 -0.98438 1.16203 -3.07362 1.11829 -3.01849 -0.97095 -3.11536 -0.96896 1.07858 0.98922 3.07588 -1.15719 3.12010 -1.07642 0.97370 -1.11337 0.97330 3.02342 3.11395 -0.03083 0.00200 3.14041 -3.11299 0.02555 -0.00086 3.13768 -0.00150 3.14075 -3.13992 0.00233 -0.00079 -3.14119 -3.13931 0.00347 -0.00018 -3.14148 3.14075 -0.00054 0.00131 -3.14058 -3.14147 -0.00018</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">0.000069 0.000010 0.002763 0.000624</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">-1.772930e-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="53">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 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">13 14 45 15 16 46 6 7 12 22 6 8 9 23 7 10 11 24 25 26 27 28 13 29 30 14 31 32 15 33 34 16 35 36 17 18 37 38 39 40 41 42 43 44 19 47 20 48 21 49 21 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.4786 1.4791 1.0277 1.4795 1.4794 1.028 1.5621 1.5553 1.5316 1.1082 1.55 1.5513 1.5519 1.112 1.549 1.5514 1.552 1.1116 1.1098 1.1107 1.1089 1.1108 1.544 1.1083 1.1076 1.5431 1.1084 1.108 1.5439 1.1088 1.1068 1.5427 1.1086 1.1085 1.4207 1.4182 1.1221 1.106 1.106 1.122 1.1215 1.1061 1.1061 1.1216 1.4119 1.0971 1.4142 1.0978 1.415 1.0964 1.4133 1.0963 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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 A101 A102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">13 13 14 15 15 16 6 6 6 7 7 12 6 6 6 8 8 9 7 7 7 10 10 11 3 3 3 4 4 25 3 3 3 5 5 27 4 4 4 13 13 29 4 4 4 14 14 31 5 5 5 15 15 33 5 5 5 16 16 35 3 3 17 1 1 1 8 8 37 1 1 1 9 9 39 2 2 2 10 10 41 2 2 2 11 11 43 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">14 45 45 16 46 46 7 12 22 12 22 22 8 9 23 9 23 23 10 11 24 11 24 24 4 25 26 25 26 26 5 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 17 18 18 8 37 38 37 38 38 9 39 40 39 40 40 10 41 42 41 42 42 11 43 44 43 44 44 19 47 47 20 48 48 21 49 49 21 50 50 20 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">112.788 112.5861 112.6303 112.617 112.4551 112.4874 111.6261 109.3852 107.4635 112.7377 108.1502 107.2378 112.8249 110.2324 109.0041 109.4455 107.8743 107.2791 112.7014 110.5578 108.3579 109.4388 107.7572 107.8675 116.4051 108.2416 108.4124 108.5005 108.6993 106.1098 115.6589 108.692 108.9031 108.2982 108.7983 106.0697 111.2838 109.1011 110.802 108.7783 108.979 107.8102 111.4194 110.0234 109.333 109.6481 108.6298 107.6999 111.2585 109.3128 110.5861 108.7899 108.8293 107.9872 111.5162 110.023 109.3052 109.6114 108.5504 107.7447 121.2577 120.684 118.0367 109.8268 112.3985 108.756 108.2902 110.0973 107.437 109.4979 108.7711 112.3934 110.2078 108.4244 107.5239 109.8368 112.3578 108.7167 108.2248 110.1339 107.5392 109.4816 108.7554 112.4196 110.1834 108.4516 107.5263 121.052 119.6346 119.3132 121.2152 119.1564 119.6282 120.2556 119.8571 119.8873 120.0894 119.8818 120.0287 119.351 120.3119 120.337</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">14 14 14 45 45 45 13 13 13 45 45 45 16 16 16 46 46 46 15 15 15 46 46 46 7 7 7 12 12 12 22 22 22 6 6 6 12 12 12 22 22 22 6 6 7 7 22 22 8 8 8 9 9 9 23 23 23 6 6 6 9 9 9 23 23 23 6 6 6 8 8 8 23 23 23 10 10 10 11 11 11 24 24 24 7 7 7 11 11 11 24 24 24 7 7 7 10 10 10 24 24 24 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 3 3 18 18 3 3 17 17 12 12 47 47 12 12 48 48 17 17 49 49 18 18 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 1 1 1 1 1 1 1 1 1 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 id="a1"
                                 x3="-5.2900"
                                 y3="0.4633"
                                 z3="-0.4687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.6492"
                                 y3="3.9127"
                                 z3="-0.4043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.0821"
                                 y3="-0.6403"
                                 z3="-0.1130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.5844"
                                 y3="-0.3275"
                                 z3="0.3531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.4217" y3="1.3723" z3="0.4084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4182"
                                 y3="-1.3091"
                                 z3="0.2806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.1838" y3="0.5736" z3="0.8064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8808"
                                 y3="0.2794"
                                 z3="-1.0242">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.8433"
                                 y3="-1.0070"
                                 z3="0.9072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2814"
                                 y3="1.9360"
                                 z3="-1.0112">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.6845"
                                 y3="2.5125"
                                 z3="1.4004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.0753"
                                 y3="-1.6269"
                                 z3="-0.1068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.1169"
                                 y3="1.1772"
                                 z3="-0.9776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.0417"
                                 y3="-0.0587"
                                 z3="0.8769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4696"
                                 y3="2.8277"
                                 z3="-1.3713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.8563"
                                 y3="3.3820"
                                 z3="0.9450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.7972"
                                 y3="-1.8027"
                                 z3="1.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.3706"
                                 y3="-2.3177"
                                 z3="-1.2649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.8590"
                                 y3="-2.7073"
                                 z3="1.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.4323"
                                 y3="-3.2224"
                                 z3="-1.2593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.1765"
                                 y3="-3.4171"
                                 z3="-0.0957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.1952"
                                 y3="-0.2816"
                                 z3="-1.1414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.3749"
                                 y3="0.4782"
                                 z3="1.0629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.3112"
                                 y3="0.7322"
                                 z3="0.4267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.6469"
                                 y3="-2.1163"
                                 z3="-0.4283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.3001"
                                 y3="-1.7946"
                                 z3="1.2591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.6421"
                                 y3="1.2879"
                                 z3="0.7366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.2247"
                                 y3="0.2852"
                                 z3="1.8631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.0378"
                                 y3="-0.5185"
                                 z3="-1.7616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.0384"
                                 y3="0.8829"
                                 z3="-1.3777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.6690"
                                 y3="-1.3405"
                                 z3="1.9373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.0748"
                                 y3="-1.9035"
                                 z3="0.3172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3520"
                                 y3="2.5134"
                                 z3="-1.1007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.2374"
                                 y3="1.1339"
                                 z3="-1.7544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.9004"
                                 y3="2.1024"
                                 z3="2.3942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.7874"
                                 y3="3.1374"
                                 z3="1.5010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.9187"
                                 y3="2.0626"
                                 z3="-0.3609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.3359"
                                 y3="1.5362"
                                 z3="-1.9892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.9329"
                                 y3="-0.5995"
                                 z3="1.2138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.8874"
                                 y3="0.7698"
                                 z3="1.5792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.3862"
                                 y3="2.2286"
                                 z3="-1.4387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.3012"
                                 y3="3.2646"
                                 z3="-2.3618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.9686"
                                 y3="4.2218"
                                 z3="1.6395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.7908"
                                 y3="2.8088"
                                 z3="0.9842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.0855"
                                 y3="1.1005"
                                 z3="-0.4407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.4579"
                                 y3="4.4723"
                                 z3="-0.6733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.5678"
                                 y3="-1.2964"
                                 z3="1.9865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.7955"
                                 y3="-2.1740"
                                 z3="-2.1746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.4345"
                                 y3="-2.8645"
                                 z3="1.9699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.6791"
                                 y3="-3.7758"
                                 z3="-2.1607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.0021"
                                 y3="-4.1227"
                                 z3="-0.0909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a46" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 30 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H30N2/c1-2-4-18(5-3-1)19(14-16-6-10-20-11-7-16)15-17-8-12-21-13-9-17/h1-5,16-17,19-21H,6-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,13,14,15,16,6,7,4,5,12,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,18.3/rA:51NNCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s4;s5;s5;s3;s1s8;s1s9;s2s10;s2s11;s12;s12;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3243808 0.1985310 0.1412393</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.90188 -9.89807 -9.89606 -9.89527 -9.89407 -9.89204 -9.89072 -9.89032 -9.88514 -9.88188 -9.87899 -9.87808 -9.87728 -9.87703 -9.87690 -9.87620 -0.82826 -0.82681 -0.78699 -0.74754 -0.72390 -0.69767 -0.67603 -0.67526 -0.67384 -0.65288 -0.61908 -0.57784 -0.55601 -0.55448 -0.54652 -0.53525 -0.53179 -0.49968 -0.48833 -0.48463 -0.45854 -0.45157 -0.45099 -0.41834 -0.40211 -0.39811 -0.39481 -0.39291 -0.39181 -0.38923 -0.38334 -0.37566 -0.37190 -0.36906 -0.35394 -0.34922 -0.34156 -0.33398 -0.32811 -0.32625 -0.32545 -0.31250 -0.30490 -0.30235 -0.29825 -0.29713 -0.29036 -0.28549 -0.27563 -0.26096 -0.25921 -0.25485 -0.25365 -0.24836 -0.22306 -0.21150 -0.16016 -0.15885</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.03011 -0.02398 0.06851 0.07235 0.07990 0.08787 0.09387 0.09916 0.10799 0.11140 0.11256 0.11756 0.12180 0.12635 0.12834 0.13451 0.13876 0.14133 0.14258 0.14666 0.15047 0.15723 0.15806 0.16571 0.17176 0.17615 0.17758 0.18265 0.18527 0.19129 0.19581 0.19731 0.20095 0.20262 0.20712 0.21234 0.21428 0.21842 0.22142 0.22227 0.22686 0.22923 0.23515 0.23668 0.23913 0.24364 0.24755 0.25466 0.25673 0.27351 0.27797 0.28425 0.28788 0.29134 0.30104 0.30527 0.31186 0.32303 0.32518 0.33174 0.33817 0.34382 0.34596 0.34959 0.35242 0.36188 0.36654 0.36952 0.37424 0.37673 0.38158 0.38585 0.38855 0.39606 0.39842 0.41102 0.41431 0.42419 0.42763 0.43442 0.44165 0.45419 0.45938 0.46517 0.46957 0.48681 0.49082 0.49418 0.50114 0.51189 0.51303 0.51501 0.52482 0.53141 0.54007 0.54406 0.55700 0.57057 0.57535 0.58592 0.59894 0.60483 0.61144 0.62205 0.64562 0.65177 0.66812 0.67323 0.68456 0.69938 0.72993 0.75239 0.75610 0.79693 0.82160 0.82624 0.83021 0.84107 0.84660 0.87077 0.88915 0.89868 0.90770 0.92986 0.93546 0.93727 0.95787 0.96304 0.96916 0.98498 1.00212 1.00621 1.01447 1.01521 1.03194 1.03987 1.06351 1.07509 1.08378 1.10620 1.11436 1.12626 1.13564 1.14459 1.14899 1.15733 1.16813 1.18060 1.18526 1.19199 1.20383 1.21240 1.22883 1.24150 1.25365 1.27231 1.28650 1.31016 1.32711 1.37443 1.37942 1.39153 1.43467 1.48286 1.49017 1.50678 1.53859 1.54931 1.58899 1.61417 22.35662 22.49753 22.51561 22.56959 22.57649 22.60187 22.60650 22.61978 22.63040 22.66469 22.68585 22.70101 22.70907 22.71087 22.71636 22.72682 22.74250 22.75883 22.82466 31.51905 31.52023</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="270">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="270">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="270">-13.96726 -13.96595 -9.90364 -9.90363 -9.90249 -9.90188 -9.89807 -9.89606 -9.89527 -9.89407 -9.89204 -9.89072 -9.89032 -9.88514 -9.88188 -9.87899 -9.87808 -9.87728 -9.87703 -9.87690 -9.87620 -0.82826 -0.82681 -0.78699 -0.74754 -0.72390 -0.69767 -0.67603 -0.67526 -0.67384 -0.65288 -0.61908 -0.57784 -0.55601 -0.55448 -0.54652 -0.53525 -0.53179 -0.49968 -0.48833 -0.48463 -0.45854 -0.45157 -0.45099 -0.41834 -0.40211 -0.39811 -0.39481 -0.39291 -0.39181 -0.38923 -0.38334 -0.37566 -0.37190 -0.36906 -0.35394 -0.34922 -0.34156 -0.33398 -0.32811 -0.32625 -0.32545 -0.31250 -0.30490 -0.30235 -0.29825 -0.29713 -0.29036 -0.28549 -0.27563 -0.26096 -0.25921 -0.25485 -0.25365 -0.24836 -0.22306 -0.21150 -0.16016 -0.15885 -0.03011 -0.02398 0.06851 0.07235 0.07990 0.08787 0.09387 0.09916 0.10799 0.11140 0.11256 0.11756 0.12180 0.12635 0.12834 0.13451 0.13876 0.14133 0.14258 0.14666 0.15047 0.15723 0.15806 0.16571 0.17176 0.17615 0.17758 0.18265 0.18527 0.19129 0.19581 0.19731 0.20095 0.20262 0.20712 0.21234 0.21428 0.21842 0.22142 0.22227 0.22686 0.22923 0.23515 0.23668 0.23913 0.24364 0.24755 0.25466 0.25673 0.27351 0.27797 0.28425 0.28788 0.29134 0.30104 0.30527 0.31186 0.32303 0.32518 0.33174 0.33817 0.34382 0.34596 0.34959 0.35242 0.36188 0.36654 0.36952 0.37424 0.37673 0.38158 0.38585 0.38855 0.39606 0.39842 0.41102 0.41431 0.42419 0.42763 0.43442 0.44165 0.45419 0.45938 0.46517 0.46957 0.48681 0.49082 0.49418 0.50114 0.51189 0.51303 0.51501 0.52482 0.53141 0.54007 0.54406 0.55700 0.57057 0.57535 0.58592 0.59894 0.60483 0.61144 0.62205 0.64562 0.65177 0.66812 0.67323 0.68456 0.69938 0.72993 0.75239 0.75610 0.79693 0.82160 0.82624 0.83021 0.84107 0.84660 0.87077 0.88915 0.89868 0.90770 0.92986 0.93546 0.93727 0.95787 0.96304 0.96916 0.98498 1.00212 1.00621 1.01447 1.01521 1.03194 1.03987 1.06351 1.07509 1.08378 1.10620 1.11436 1.12626 1.13564 1.14459 1.14899 1.15733 1.16813 1.18060 1.18526 1.19199 1.20383 1.21240 1.22883 1.24150 1.25365 1.27231 1.28650 1.31016 1.32711 1.37443 1.37942 1.39153 1.43467 1.48286 1.49017 1.50678 1.53859 1.54931 1.58899 1.61417 22.35662 22.49753 22.51561 22.56959 22.57649 22.60187 22.60650 22.61978 22.63040 22.66469 22.68585 22.70101 22.70907 22.71087 22.71636 22.72682 22.74250 22.75883 22.82466 31.51905 31.52023</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">14  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>
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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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  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>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">51  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9078 0.5086 0.7248</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2681</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.5927 -134.2163 -123.7824</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8746 -3.8386 0.5693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6044 -7.0192 3.4147 -4.8746 -3.8386 0.5693</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.2720 -48.4985 -4.8314 27.0093 39.0000 28.2995 19.0896 -13.0079 -9.4711 3.2936</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6096.4199 -3843.4116 -884.6497 -213.1804 -140.0387 -48.9168 50.1268 14.4266 1.2668 -1413.4613 -1200.6868 -713.3136 -62.7311 -17.3262 -27.6558</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>
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                                 x3="-5.473496"
                                 y3="0.152994"
                                 z3="-0.457439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.964239"
                                 y3="3.932264"
                                 z3="-0.446104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.113542"
                                 y3="-0.490429"
                                 z3="-0.063654">
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                              </property>
                           </atom>
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                                 x3="-2.708946"
                                 y3="-0.296689"
                                 z3="0.408256">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="1.499297"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="C"
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                                 y3="2.668208"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.525808"
                                 z3="-0.089949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.391713"
                                 y3="0.987276"
                                 z3="-1.023162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.210024"
                                 y3="-0.257036"
                                 z3="0.939012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.779196"
                                 y3="2.834991"
                                 z3="-1.421071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="3.441408"
                                 z3="0.94169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.570058"
                                 y3="-2.041741"
                                 z3="1.111678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.510981"
                                 y3="-2.024393"
                                 z3="-1.321411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.587507"
                                 y3="-3.020282"
                                 z3="1.082481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.528856"
                                 y3="-3.005467"
                                 z3="-1.358137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.072751"
                                 y3="-3.507607"
                                 z3="-0.1542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.286354"
                                 y3="-0.166413"
                                 z3="-1.109223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.554809"
                                 y3="0.597563"
                                 z3="1.051067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.389043"
                                 y3="0.777863"
                                 z3="0.440911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.605221"
                                 y3="-2.078179"
                                 z3="-0.169829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-1.263358"
                                 y3="-1.521833"
                                 z3="1.480339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.596517"
                                 y3="1.487636"
                                 z3="0.716231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.315925"
                                 y3="0.473158"
                                 z3="1.849325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.167638"
                                 y3="-0.677168"
                                 z3="-1.690501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.260395"
                                 y3="0.843126"
                                 z3="-1.422893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.696922"
                                 y3="-1.374083"
                                 z3="2.044793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.056949"
                                 y3="-2.016448"
                                 z3="0.413558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.623184"
                                 y3="2.708831"
                                 z3="-1.194167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.393054"
                                 y3="1.208369"
                                 z3="-1.801074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.958431"
                                 y3="2.279913"
                                 z3="2.38322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.984484"
                                 y3="3.371695"
                                 z3="1.350681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.238404"
                                 y3="1.937495"
                                 z3="-0.446282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.663208"
                                 y3="1.267913"
                                 z3="-2.057952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.063564"
                                 y3="-0.860783"
                                 z3="1.299715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.101707"
                                 y3="0.620975"
                                 z3="1.629103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.644095"
                                 y3="2.121038"
                                 z3="-1.429081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.697212"
                                 y3="3.270671"
                                 z3="-2.434445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.263253"
                                 y3="4.308531"
                                 z3="1.611396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.995521"
                                 y3="2.761821"
                                 z3="1.063505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.402177"
                                 y3="0.576769"
                                 z3="-0.576643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.718473"
                                 y3="4.575799"
                                 z3="-0.71769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.206372"
                                 y3="-1.673712"
                                 z3="2.07914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.092431"
                                 y3="-1.641184"
                                 z3="-2.261115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.002576"
                                 y3="-3.404293"
                                 z3="2.021769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.896448"
                                 y3="-3.375269"
                                 z3="-2.322444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.862491"
                                 y3="-4.267048"
                                 z3="-0.177941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a46" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 30 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H30N2/c1-2-4-18(5-3-1)19(14-16-6-10-20-11-7-16)15-17-8-12-21-13-9-17/h1-5,16-17,19-21H,6-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,13,14,15,16,6,7,4,5,12,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,18.3/rA:51NNCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s4;s5;s5;s3;s1s8;s1s9;s2s10;s2s11;s12;s12;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3199027 0.1825801 0.1333950</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= 257 259 259 259 259 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 17391 NPrTT= 86436 LenC2= 15295 LenP2D= 47531.</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= 270 RedAO= T EigKep= 9.11D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 258 258 258 260 260 MxSgAt= 51 MxSgA2= 51.</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">-849.851388262707</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-849.983975569885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132587307178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.299071448596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315095878711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.302848027759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003776579164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308148985038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005300957279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308607734148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000458749109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308652018727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044284579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308655430588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003411861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308447686631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000207743957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308448502738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000816106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308448476018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308448533475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308448536479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308448536841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.308448536837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-850.308448537</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.470795261161e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.429739724583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.004930513628e+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=679441117.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240592 IEndB=      240592 NGot=   939524096 MDV=   270034100</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034100 LenY=   269960759</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=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.57139313e-01 2.00100719e-01 2.85167646e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000859360 -0.008567331 -0.006070684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009568100 0.005184043 0.000457608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002956292 0.002811310 0.009722520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008362713 -0.008210947 -0.004184314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001749914 0.002069158 0.002113211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005369433 -0.000392551 0.005304402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002623332 0.003602382 -0.009975345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212023 0.005353888 0.002740421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002297396 -0.000800887 -0.003793836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006336174 0.002387916 -0.001390331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001371980 0.001824116 -0.002838437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036471215 0.031754567 0.001755354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001021312 0.000035445 -0.010995660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006890708 -0.008687885 0.002960672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005001423 0.004432266 -0.007888395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002029182 0.007286496 0.008365987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015773566 -0.012798726 0.017367281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007018741 -0.011736558 -0.014344300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006117548 -0.002948857 0.009996906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002786887 -0.007705280 -0.011571812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011215405 -0.009163913 -0.000193961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001285775 0.003470230 -0.006446897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005319492 0.007629906 0.003820300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006316767 -0.006762558 -0.000776474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002477142 -0.004327033 -0.004890496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002336713 -0.003379197 0.006961543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008337835 0.002588309 -0.001036924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001023332 -0.004683303 0.006788896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002035897 -0.005586112 -0.003077108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006719183 0.003990375 -0.002292412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257695 -0.001888389 0.006962758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002595191 -0.004770351 -0.004442115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005521038 0.004766003 0.000869294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000765097 -0.006437797 -0.004377404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001945487 -0.002709915 0.006873951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005463943 0.004655446 -0.000741621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008545139 0.011874658 0.007962012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002092616 0.002883010 -0.006654860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006457067 -0.003043256 0.002263818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006063003 0.008821068 0.012907850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009493982 -0.013161531 -0.001687501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000615904 0.003344612 -0.006759844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001374976 0.006095546 0.004353317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010755634 -0.011792351 0.004267188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010360912 0.002208588 -0.003617193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003970141 0.010134093 -0.002873181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004425791 0.006721279 0.003032459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004953370 0.003105017 -0.004787172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004115033 -0.001276594 0.005649029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061820 -0.003826691 -0.005586904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005395923 -0.004371714 -0.000201591</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.036471215</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007281986</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329510907973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329583018073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072110101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329773710099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190692026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329773201302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000508797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329774817051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001615749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329774843842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329774877192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329774878431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329774878575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329774878602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-850.329774879</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.456849750781e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.359885081339e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.970955464714e+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=679441117.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240592 IEndB=      240592 NGot=   939524096 MDV=   270034100</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034100 LenY=   269960759</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=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="270">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-13.970195 -13.968301 -9.910548 -9.910243 -9.908114 -9.907918 -9.906141 -9.901263 -9.901168 -9.900001 -9.898064 -9.897793 -9.897276 -9.891860 -9.887849 -9.884288 -9.883800 -9.881336 -9.880991 -9.879142 -9.878755 -0.816747 -0.814610 -0.773835 -0.737345 -0.714590 -0.691377 -0.669978 -0.668059 -0.667350 -0.647570 -0.614002 -0.573331 -0.550404 -0.548147 -0.540859 -0.532887 -0.528262 -0.495240 -0.484349 -0.479890 -0.452663 -0.448048 -0.445912 -0.414490 -0.400502 -0.392621 -0.390412 -0.388215 -0.385004 -0.383864 -0.377878 -0.371473 -0.366227 -0.365196 -0.348998 -0.345542 -0.340061 -0.333528 -0.326557 -0.326013 -0.317582 -0.311604 -0.302829 -0.299801 -0.293334 -0.292232 -0.289876 -0.282323 -0.270885 -0.264213 -0.258297 -0.257517 -0.252189 -0.249081 -0.220102 -0.209854 -0.159368 -0.157579 -0.033149 -0.029831 0.068494 0.071319 0.078633 0.091193 0.093383 0.094871 0.102117 0.107046 0.110171 0.115383 0.115808 0.119962 0.123227 0.131577 0.135753 0.137254 0.139501 0.142419 0.146921 0.152191 0.152944 0.157337 0.166807 0.168751 0.173521 0.178550 0.180939 0.183631 0.187684 0.190253 0.193180 0.197842 0.202350 0.204227 0.209662 0.211374 0.214148 0.219995 0.221534 0.227034 0.227451 0.229969 0.232703 0.237149 0.239163 0.246782 0.249361 0.260339 0.269384 0.277070 0.279747 0.286793 0.298076 0.300278 0.302820 0.313669 0.316524 0.320225 0.333758 0.336670 0.337262 0.347529 0.348096 0.351076 0.361182 0.363649 0.364803 0.370013 0.374895 0.377750 0.380064 0.388523 0.389788 0.403005 0.408870 0.413807 0.418803 0.424251 0.429496 0.443248 0.456020 0.460917 0.462694 0.471140 0.478343 0.483500 0.487069 0.489996 0.496896 0.505426 0.516684 0.519385 0.526151 0.540007 0.547051 0.561686 0.563898 0.583205 0.588471 0.593268 0.602875 0.617963 0.626624 0.639593 0.648384 0.659715 0.677015 0.678277 0.709218 0.731703 0.742872 0.793204 0.821367 0.833421 0.837389 0.844221 0.851287 0.862425 0.882712 0.884993 0.894846 0.918260 0.920852 0.927970 0.946826 0.953352 0.960181 0.975191 0.990100 0.999052 1.012289 1.015872 1.022924 1.036757 1.048351 1.059468 1.063872 1.090974 1.098050 1.111642 1.117364 1.131221 1.135350 1.143949 1.151342 1.165659 1.179645 1.188149 1.191435 1.204276 1.212603 1.231969 1.239019 1.255015 1.261576 1.278354 1.288116 1.340015 1.361649 1.367771 1.414244 1.475594 1.483028 1.489655 1.496960 1.518217 1.550676 1.590032 22.348472 22.487999 22.508299 22.560967 22.564832 22.595867 22.600059 22.610994 22.618314 22.651913 22.678518 22.689349 22.694029 22.695791 22.705808 22.714674 22.722263 22.743815 22.789687 31.505013 31.507298</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">22.049506 22.049514 15.959028 15.959083 15.959024 15.959056 15.954810 15.955746 15.955728 15.956303 15.956949 15.954717 15.954482 15.958660 15.958455 15.956852 15.956767 15.957110 15.957009 15.957010 15.957026 1.693099 1.693640 1.453069 1.385957 1.430825 1.512522 1.435294 1.527493 1.506299 1.570367 1.465132 1.481995 1.408877 1.408146 1.429203 1.465880 1.500958 1.336209 1.166143 1.129526 1.031624 1.091722 1.085949 1.170263 1.253911 1.096866 1.090740 1.130648 1.213602 1.122369 1.085726 1.146816 1.185726 1.144319 1.267133 1.288928 1.245930 1.232681 1.218783 1.204071 1.069160 1.210001 1.245349 1.267872 1.147953 1.178200 1.305121 1.266317 1.129121 1.306726 1.379294 1.305463 1.410400 1.369433 1.133281 1.249582 1.638948 1.638985 1.366867 1.435813 1.103445 1.110289 1.152650 1.184294 1.149775 1.083252 1.438673 1.194707 1.220569 1.049448 1.060179 1.150714 1.246237 1.017328 1.061331 1.116407 1.114205 1.205168 1.156815 1.133766 1.273928 1.325945 1.346718 1.274921 1.390164 1.293501 1.222895 1.460104 1.287123 1.282615 1.389509 1.486007 1.239980 1.235089 1.079082 1.357248 1.105458 1.104839 1.274151 1.291061 1.507372 1.395635 1.291256 1.393404 1.328307 1.340812 1.430218 1.451444 1.417659 1.332926 1.374702 1.389392 1.476813 1.347613 1.524891 1.637634 1.568861 1.592638 1.804798 1.742196 1.599158 1.564297 1.767972 1.595804 1.802719 1.912094 1.862282 1.718677 1.739552 1.748097 1.651571 1.525492 1.668729 1.713999 1.939010 1.987751 2.087267 2.069488 1.925378 2.250927 2.201519 2.260377 2.265308 2.161111 2.118274 2.253933 2.353231 2.353841 2.342152 1.945091 2.192512 2.174159 2.085203 1.887248 2.108853 1.974823 1.990297 2.073370 2.041655 1.986442 2.030795 2.194974 2.718938 2.363833 2.025655 2.032088 1.823985 2.107514 2.472400 2.266396 2.312122 2.315687 2.196836 2.488001 2.171080 2.508816 2.603920 2.576203 2.757827 2.849505 2.725107 3.033468 2.947944 2.858714 2.949115 3.052855 3.056892 2.992863 2.845554 2.927094 2.803414 2.946022 2.664892 2.951760 3.053252 2.926669 2.978270 2.878952 2.632634 2.690570 2.731383 2.660291 2.674936 2.731585 2.713562 2.777137 2.805968 2.664846 2.833592 2.767018 2.669231 2.653891 2.720769 2.780378 2.819215 2.779443 2.926296 2.775380 2.791267 2.798338 2.915878 2.950090 3.280843 3.145581 3.533007 2.956066 3.004881 3.009516 57.407931 57.414877 57.415239 57.409236 57.407135 57.411061 57.410641 57.402128 57.399911 57.394706 57.394057 57.390433 57.391876 57.394150 57.391685 57.383626 57.383456 57.385353 57.383431 80.073942 80.073926</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.456849750781D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5310.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T05:39:48.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="270">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="270">1   N  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|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="270">1.15938 0.83096 0.83939 0.75717 0.93473 1.09490 1.01782 0.11455 0.29778 0.19979 1.15938 0.83096 0.83929 0.75680 1.12904 1.01422 0.90437 0.34389 0.22249 0.04768 1.17424 0.81391 0.71615 0.65295 0.86867 0.86742 0.91387 0.00021 0.02229 0.13027 1.17426 0.81408 0.72364 0.53506 0.87305 0.89060 0.88041 -0.01197 0.05415 0.01987 1.17426 0.81405 0.72114 0.54784 0.89888 0.88409 0.86144 0.10425 0.01067 -0.03859 1.17428 0.81402 0.72254 0.66906 0.86201 0.88951 0.91999 0.10370 0.15598 0.27263 1.17424 0.81404 0.71957 0.69062 0.89660 0.88965 0.89608 0.15202 0.17939 0.18660 1.17424 0.81417 0.72442 0.61588 0.89208 0.90613 0.88784 0.10949 0.17469 0.14436 1.17424 0.81414 0.72335 0.62491 0.87009 0.89147 0.92046 0.06079 0.15199 0.22055 1.17424 0.81415 0.72450 0.61456 0.88862 0.90616 0.88981 0.14214 0.13818 0.14170 1.17425 0.81414 0.72402 0.61957 0.89352 0.89111 0.89700 0.12730 0.11278 0.18062 1.17434 0.81377 0.75567 0.38689 0.85932 0.83566 0.92141 -0.04424 0.03984 -0.25247 1.17428 0.81420 0.73039 0.62880 0.83474 0.88792 0.93020 0.09283 0.16244 0.21615 1.17428 0.81421 0.73121 0.61968 0.92221 0.90999 0.82038 0.19143 0.18427 0.09501 1.17428 0.81419 0.73040 0.63035 0.91388 0.85599 0.88273 0.18723 0.13371 0.15307 1.17428 0.81421 0.73118 0.62062 0.91021 0.91677 0.82534 0.18322 0.19936 0.08885 1.17430 0.81395 0.75028 0.52675 0.86848 0.85214 0.93342 0.11771 0.16461 0.20656 1.17432 0.81398 0.75088 0.53597 0.87218 0.84865 0.92892 0.18671 0.16752 0.19762 1.17438 0.81406 0.75414 0.52049 0.86731 0.83393 0.92442 0.15089 0.12216 0.10579 1.17438 0.81409 0.75509 0.51277 0.86044 0.83914 0.92506 0.08807 0.16665 0.10715 1.17437 0.81413 0.75417 0.51974 0.87420 0.84731 0.90746 0.17774 0.19545 -0.01183 0.52547 0.23842 0.52557 0.24573 0.52286 0.23432 0.51874 0.25277 0.51892 0.26118 0.52180 0.26034 0.52111 0.26854 0.51612 0.26067 0.52090 0.27385 0.51850 0.28554 0.51641 0.26817 0.51641 0.27316 0.52075 0.27656 0.51866 0.28836 0.51634 0.27629 0.52201 0.29774 0.52188 0.25818 0.52182 0.25703 0.52229 0.29854 0.52178 0.29327 0.52205 0.25972 0.52203 0.25956 0.52211 0.29556 0.51609 0.22444 0.51623 0.22450 0.52339 0.22473 0.52141 0.23243 0.52192 0.25054 0.52152 0.25066 0.52087 0.24858</matrix>
                  </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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">-0.246457 -0.248113 -0.159983 0.046834 0.021954 -0.583718 -0.598831 -0.443283 -0.451986 -0.434068 -0.434308 0.509824 -0.471936 -0.462681 -0.475815 -0.464041 -0.408210 -0.476729 -0.267561 -0.242845 -0.252733 0.236110 0.228704 0.242822 0.228495 0.219896 0.217859 0.210353 0.223215 0.205247 0.195966 0.215420 0.210425 0.202685 0.192987 0.207375 0.180251 0.219939 0.221150 0.179168 0.184951 0.218228 0.218410 0.182334 0.259473 0.259271 0.251882 0.246155 0.227538 0.227828 0.230551</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">51  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="270">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="270">1   N  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|51  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">-0.275701 -0.276000 -0.192634 0.023090 0.027733 -0.523307 -0.533966 -0.418943 -0.418266 -0.417582 -0.415154 0.506340 -0.440074 -0.438896 -0.444896 -0.439541 -0.397841 -0.465206 -0.250672 -0.227146 -0.249780 0.220083 0.208490 0.221968 0.218984 0.203187 0.211073 0.189160 0.212741 0.194895 0.189587 0.210230 0.206215 0.197558 0.187256 0.204717 0.171417 0.212164 0.212130 0.172942 0.177939 0.209697 0.209940 0.175625 0.262274 0.261164 0.228416 0.229685 0.221012 0.222197 0.225695</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">1.54586489e-01 2.63219509e-01 1.92812691e-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">0.3929 0.6690 0.4901</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9177</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.4455 -133.3913 -123.4875</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5627 -3.1405 -1.4099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3293 -7.6166 2.2873 -4.5627 -3.1405 -1.4099</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0838 -36.7969 -6.2917 41.5717 32.4916 9.7122 18.4999 -13.6640 -1.1558 5.9335</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6318.7653 -3839.2712 -931.5447 -331.2018 -31.2622 -198.5000 41.0257 55.2254 19.2311 -1528.7576 -1270.5146 -735.2536 -60.4264 3.2170 -89.2634</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">-850.3297749</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.485E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.465E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9621854,-5.6627292,1.7005438,-3.392279,-2.3349057,-1.0482335</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H30N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1545865 0.2632195 0.1928127</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-5.47349629"
                        y3="0.15299445"
                        z3="-0.45743939">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000058593 -0.000063016 -0.000059850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000039572 0.000095042 -0.000023830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036033 -0.000037342 -0.000031995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011459 0.000010556 0.000005558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002481 0.000009414 0.000006300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003979 -0.000018175 0.000006995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008848 0.000003025 0.000010518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004478 0.000006421 -0.000022238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011051 0.000016581 -0.000001873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001590 0.000000658 -0.000015790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002527 -0.000009281 -0.000006252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000753 0.000051097 0.000016524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000078520 0.000073758 -0.000014706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016155 -0.000001548 0.000109314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001424 -0.000098809 -0.000065757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000040130 -0.000052652 0.000096054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024377 -0.000004533 0.000001443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008912 -0.000030326 -0.000021930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000732 -0.000006944 -0.000012043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017420 0.000014985 0.000005213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005523 0.000003890 0.000017991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007680 -0.000015807 0.000007669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004165 -0.000001066 -0.000002189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004437 -0.000002183 0.000001041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002362 0.000010004 0.000011573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001129 0.000008851 0.000013565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014054 -0.000004665 0.000000481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000627 0.000005629 0.000003785</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002226 0.000000027 -0.000005344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000008758 0.000004913 0.000001609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000013485 -0.000002492 -0.000002973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003589 0.000000793 0.000004094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004340 0.000006617 -0.000008437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000009202 0.000006535 -0.000005043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000011136 -0.000022103 -0.000001818</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000007406 0.000010240 -0.000005408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001805 -0.000000347 -0.000025211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000012340 0.000017066 0.000010721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000006258 -0.000001541 0.000004927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000003611 -0.000004841 -0.000017544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000015161 0.000015000 -0.000022887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000006347 0.000020591 0.000007327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000018243 -0.000007538 -0.000004579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000007377 0.000000934 -0.000006488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000003507 -0.000001020 0.000008848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000002227 0.000003306 0.000003727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000000193 -0.000003412 0.000006177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000011819 -0.000006213 0.000004236</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.9642386"
                        y3="3.93226367"
                        z3="-0.44610401"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.11354164"
                        y3="-0.49042933"
                        z3="-0.06365444"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.70894565"
                        y3="-0.29668868"
                        z3="0.40825559"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.54605058"
                        y3="1.49929669"
                        z3="0.37414057"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.42758284"
                        y3="-1.16827899"
                        z3="0.44032722"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.24329443"
                        y3="0.76630642"
                        z3="0.7803345"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.06467667"
                        y3="0.19799989"
                        z3="-1.01832292"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.90938081"
                        y3="-1.08541657"
                        z3="0.99589345"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.50037064"
                        y3="2.04045091"
                        z3="-1.07914801"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8411115"
                        y3="2.66820773"
                        z3="1.35151421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.01482377"
                        y3="-1.52580835"
                        z3="-0.08994898"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.39171279"
                        y3="0.98727574"
                        z3="-1.02316193"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.21002401"
                        y3="-0.25703564"
                        z3="0.9390123"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.77919649"
                        y3="2.83499078"
                        z3="-1.4210708"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.11155287"
                        y3="3.44140833"
                        z3="0.94169039"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.57005771"
                        y3="-2.0417412"
                        z3="1.11167762"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.51098147"
                        y3="-2.02439292"
                        z3="-1.32141115"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.58750665"
                        y3="-3.02028219"
                        z3="1.08248057"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.52885616"
                        y3="-3.00546703"
                        z3="-1.3581367"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.07275129"
                        y3="-3.50760702"
                        z3="-0.15420027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.28635443"
                        y3="-0.16641283"
                        z3="-1.1092225"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.55480908"
                        y3="0.59756319"
                        z3="1.05106719"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.38904312"
                        y3="0.77786329"
                        z3="0.44091091"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.60522102"
                        y3="-2.07817947"
                        z3="-0.16982864"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.26335803"
                        y3="-1.52183278"
                        z3="1.48033886"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.59651717"
                        y3="1.48763578"
                        z3="0.71623096"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.31592484"
                        y3="0.47315826"
                        z3="1.8493249"/>
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                        id="a29"
                        x3="-3.16763827"
                        y3="-0.6771678"
                        z3="-1.69050097"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.26039451"
                        y3="0.84312552"
                        z3="-1.4228933"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.69692214"
                        y3="-1.37408334"
                        z3="2.04479302"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.05694904"
                        y3="-2.0164482"
                        z3="0.41355804"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.62318407"
                        y3="2.7088306"
                        z3="-1.19416709"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.39305374"
                        y3="1.20836908"
                        z3="-1.80107376"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.95843057"
                        y3="2.27991296"
                        z3="2.38321968"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.98448381"
                        y3="3.3716955"
                        z3="1.35068126"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.23840357"
                        y3="1.93749498"
                        z3="-0.44628231"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.66320842"
                        y3="1.26791272"
                        z3="-2.05795165"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.06356356"
                        y3="-0.86078281"
                        z3="1.29971456"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.10170677"
                        y3="0.62097494"
                        z3="1.62910254"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.64409459"
                        y3="2.12103783"
                        z3="-1.42908141"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.69721246"
                        y3="3.27067144"
                        z3="-2.43444465"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.26325338"
                        y3="4.30853128"
                        z3="1.61139593"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.99552109"
                        y3="2.76182136"
                        z3="1.0635047"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.40217715"
                        y3="0.57676897"
                        z3="-0.57664289"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.71847274"
                        y3="4.57579921"
                        z3="-0.71769038"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.20637203"
                        y3="-1.67371203"
                        z3="2.07913984"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.09243062"
                        y3="-1.64118408"
                        z3="-2.26111504"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.0025759"
                        y3="-3.40429347"
                        z3="2.02176895"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.89644767"
                        y3="-3.37526856"
                        z3="-2.3224435"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.86249107"
                        y3="-4.26704818"
                        z3="-0.17794101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H30N2/c1-2-4-18(5-3-1)19(14-16-6-10-20-11-7-16)15-17-8-12-21-13-9-17/h1-5,16-17,19-21H,6-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,13,14,15,16,6,7,4,5,12,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,18.3/rA:51NNCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s4;s5;s5;s3;s1s8;s1s9;s2s10;s2s11;s12;s12;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s18;s19;s20;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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021668</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H30N2)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-5.4735"
                        y3="0.15299"
                        z3="-0.45744"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.96424"
                        y3="3.93226"
                        z3="-0.4461"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.11354"
                        y3="-0.49043"
                        z3="-0.06365"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.70895"
                        y3="-0.29669"
                        z3="0.40826"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.54605"
                        y3="1.4993"
                        z3="0.37414"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.42758"
                        y3="-1.16828"
                        z3="0.44033"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.24329"
                        y3="0.76631"
                        z3="0.78033"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.06468"
                        y3="0.1980"
                        z3="-1.01832"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.90938"
                        y3="-1.08542"
                        z3="0.99589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.50037"
                        y3="2.04045"
                        z3="-1.07915"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.84111"
                        y3="2.66821"
                        z3="1.35151"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.01482"
                        y3="-1.52581"
                        z3="-0.08995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.39171"
                        y3="0.98728"
                        z3="-1.02316"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.21002"
                        y3="-0.25704"
                        z3="0.93901"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7792"
                        y3="2.83499"
                        z3="-1.42107"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.11155"
                        y3="3.44141"
                        z3="0.94169"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.57006"
                        y3="-2.04174"
                        z3="1.11168"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.51098"
                        y3="-2.02439"
                        z3="-1.32141"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.58751"
                        y3="-3.02028"
                        z3="1.08248"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.52886"
                        y3="-3.00547"
                        z3="-1.35814"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.07275"
                        y3="-3.50761"
                        z3="-0.1542"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.28635"
                        y3="-0.16641"
                        z3="-1.10922"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.55481"
                        y3="0.59756"
                        z3="1.05107"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.38904"
                        y3="0.77786"
                        z3="0.44091"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.60522"
                        y3="-2.07818"
                        z3="-0.16983"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.26336"
                        y3="-1.52183"
                        z3="1.48034"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.59652"
                        y3="1.48764"
                        z3="0.71623"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.31593"
                        y3="0.47316"
                        z3="1.84933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.16764"
                        y3="-0.67717"
                        z3="-1.6905"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.26039"
                        y3="0.84313"
                        z3="-1.42289"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.69692"
                        y3="-1.37408"
                        z3="2.04479"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.05695"
                        y3="-2.01645"
                        z3="0.41356"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.62318"
                        y3="2.70883"
                        z3="-1.19417"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.39305"
                        y3="1.20837"
                        z3="-1.80107"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.95843"
                        y3="2.27991"
                        z3="2.38322"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.98448"
                        y3="3.3717"
                        z3="1.35068"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.2384"
                        y3="1.9375"
                        z3="-0.44628"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.66321"
                        y3="1.26791"
                        z3="-2.05795"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.06356"
                        y3="-0.86078"
                        z3="1.29972"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.10171"
                        y3="0.62098"
                        z3="1.6291"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.6441"
                        y3="2.12104"
                        z3="-1.42908"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.69721"
                        y3="3.27067"
                        z3="-2.43445"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.26325"
                        y3="4.30853"
                        z3="1.6114"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.99552"
                        y3="2.76182"
                        z3="1.0635"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.40218"
                        y3="0.57677"
                        z3="-0.57664"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.71847"
                        y3="4.5758"
                        z3="-0.71769"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.20637"
                        y3="-1.67371"
                        z3="2.07914"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.09243"
                        y3="-1.64118"
                        z3="-2.26112"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.00258"
                        y3="-3.40429"
                        z3="2.02177"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.89645"
                        y3="-3.37527"
                        z3="-2.32244"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.86249"
                        y3="-4.26705"
                        z3="-0.17794"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a45" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a46" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
               </bondArray>
               <formula concise="C 19 H 30 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.2166999999999</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/C19H30N2/c1-2-4-18(5-3-1)19(14-16-6-10-20-11-7-16)15-17-8-12-21-13-9-17/h1-5,16-17,19-21H,6-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,13,14,15,16,6,7,4,5,12,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,18.3/rA:51NNCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s4;s5;s5;s3;s1s8;s1s9;s2s10;s2s11;s12;s12;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s18;s19;s20;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-22136.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=000021668-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">000021668</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000877 0.000135 0.073141 0.024241</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">-2.269076e-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">1692.9148495815</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">624</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H30N2</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="N"
                                 id="a1"
                                 x3="-5.323985"
                                 y3="-0.854581"
                                 z3="0.549021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.577593"
                                 y3="-3.341833"
                                 z3="0.316953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.12654"
                                 y3="0.58286"
                                 z3="0.08159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.673534"
                                 y3="0.016012"
                                 z3="-0.351841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.799922"
                                 y3="-1.130427"
                                 z3="-0.426656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.535835"
                                 y3="1.068187"
                                 z3="-0.385879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.395541"
                                 y3="-0.590779"
                                 z3="-0.795355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.9245"
                                 y3="-0.553136"
                                 z3="1.069241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.988494"
                                 y3="0.629399"
                                 z3="-0.902377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.862929"
                                 y3="-1.70012"
                                 z3="1.015032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.245352"
                                 y3="-2.223819"
                                 z3="-1.434007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.836811"
                                 y3="1.773214"
                                 z3="0.111978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.12005"
                                 y3="-1.530161"
                                 z3="1.078601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.151158"
                                 y3="-0.383381"
                                 z3="-0.84228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.251487"
                                 y3="-2.302938"
                                 z3="1.318533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.623789"
                                 y3="-2.808079"
                                 z3="-1.062027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.286288"
                                 y3="2.388601"
                                 z3="-1.087042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.277718"
                                 y3="2.316088"
                                 z3="1.345731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.148411"
                                 y3="3.506275"
                                 z3="-1.053175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.140035"
                                 y3="3.436185"
                                 z3="1.387172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.580292"
                                 y3="4.036299"
                                 z3="0.185728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.229244"
                                 y3="0.216857"
                                 z3="1.122531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.401521"
                                 y3="-0.833077"
                                 z3="-1.016452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.525647"
                                 y3="-0.290973"
                                 z3="-0.491472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.834032"
                                 y3="1.929894"
                                 z3="0.246816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.445877"
                                 y3="1.46202"
                                 z3="-1.420479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.327105"
                                 y3="-1.429608"
                                 z3="-0.733254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.403286"
                                 y3="-0.269683"
                                 z3="-1.858741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.142518"
                                 y3="0.284098"
                                 z3="1.761953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.026041"
                                 y3="-1.079685"
                                 z3="1.446403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.841429"
                                 y3="0.966384"
                                 z3="-1.948069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.260618"
                                 y3="1.516986"
                                 z3="-0.297524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.096492"
                                 y3="-2.493102"
                                 z3="1.129797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.647934"
                                 y3="-0.907086"
                                 z3="1.756605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.283958"
                                 y3="-1.802739"
                                 z3="-2.458778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.502212"
                                 y3="-3.046283"
                                 z3="-1.434488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.839308"
                                 y3="-2.435975"
                                 z3="0.478689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.326952"
                                 y3="-1.867678"
                                 z3="2.111331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.091361"
                                 y3="0.094119"
                                 z3="-1.175687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.927772"
                                 y3="-1.22229"
                                 z3="-1.553048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.001433"
                                 y3="-1.46907"
                                 z3="1.327947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.254466"
                                 y3="-2.765288"
                                 z3="2.323366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.888862"
                                 y3="-3.630189"
                                 z3="-1.752891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.395144"
                                 y3="-2.002881"
                                 z3="-1.183452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.177391"
                                 y3="-1.413406"
                                 z3="0.674152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.423744"
                                 y3="-3.871672"
                                 z3="0.562036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.962219"
                                 y3="1.989378"
                                 z3="-2.056214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.938705"
                                 y3="1.857195"
                                 z3="2.283581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.483872"
                                 y3="3.965438"
                                 z3="-1.990536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.467643"
                                 y3="3.8378"
                                 z3="2.353165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.249504"
                                 y3="4.903715"
                                 z3="0.21309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a45" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a46" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 30 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.2166999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H30N2/c1-2-4-18(5-3-1)19(14-16-6-10-20-11-7-16)15-17-8-12-21-13-9-17/h1-5,16-17,19-21H,6-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,8,9,10,11,13,14,15,16,6,7,4,5,12,3,1,2/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,18.3/rA:51NNCCCCCCCCCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s3s5;s4;s4;s5;s5;s3;s1s8;s1s9;s2s10;s2s11;s12;s12;s17;s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s1;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3199027 0.1825801 0.1333950</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= 17391 NPrTT= 86436 LenC2= 15295 LenP2D= 47531.</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= 270 RedAO= T EigKep= 9.11D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 257 257 258 259 259 MxSgAt= 51 MxSgA2= 51.</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">-849.907548932248</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.026120458269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118571526021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.320699183250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294578724981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.324478638273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003779455024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329408882983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004930244710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329653781967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244898984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329701006356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047224389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329705488156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004481800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329649880776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055607380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329650448367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000567590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329650407434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329650486573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329650490225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329650490586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329650490673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-850.329650490671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-850.329650491</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">8.456855457227e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.359886129557e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.970956083762e+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=679441573.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241048 IEndB=      241048 NGot=   939524096 MDV=   270033644</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270033644 LenY=   269960303</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=  36585 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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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="1">IDoAtm=1</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= 939523312 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=679215257.</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= 36585 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.70D+02 7.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 5.05D+01 1.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.07D-01 2.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.05D-05 3.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.91D-09 5.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.89D-13 4.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.27D-16 1.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.38D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 685 with 156 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 209.84 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">222.777 23.431 211.883 3.842 -2.207 194.846</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">318.758 55.425 343.022 2.467 -2.195 376.848</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">PT5897.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T06:04:40.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-13.97019 -13.96829 -9.91054 -9.91024 -9.90811 -9.90792 -9.90614 -9.90125 -9.90115 -9.89999 -9.89806 -9.89778 -9.89726 -9.89185 -9.88783 -9.88428 -9.88380 -9.88133 -9.88099 -9.87913 -9.87876 -0.81674 -0.81461 -0.77383 -0.73734 -0.71458 -0.69137 -0.66998 -0.66806 -0.66735 -0.64756 -0.61400 -0.57333 -0.55040 -0.54814 -0.54085 -0.53289 -0.52826 -0.49524 -0.48435 -0.47989 -0.45266 -0.44803 -0.44592 -0.41448 -0.40050 -0.39263 -0.39041 -0.38821 -0.38500 -0.38386 -0.37788 -0.37147 -0.36622 -0.36519 -0.34899 -0.34553 -0.34006 -0.33353 -0.32656 -0.32601 -0.31757 -0.31160 -0.30282 -0.29980 -0.29333 -0.29223 -0.28987 -0.28232 -0.27088 -0.26421 -0.25829 -0.25752 -0.25219 -0.24908 -0.22009 -0.20986 -0.15937 -0.15757</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="191">-0.03315 -0.02982 0.06851 0.07132 0.07864 0.09120 0.09339 0.09487 0.10211 0.10706 0.11018 0.11539 0.11581 0.11997 0.12323 0.13159 0.13576 0.13726 0.13951 0.14243 0.14693 0.15220 0.15295 0.15735 0.16681 0.16876 0.17352 0.17856 0.18094 0.18363 0.18769 0.19026 0.19318 0.19784 0.20234 0.20424 0.20966 0.21139 0.21415 0.22000 0.22154 0.22704 0.22745 0.22997 0.23271 0.23715 0.23916 0.24678 0.24937 0.26035 0.26939 0.27708 0.27976 0.28681 0.29810 0.30029 0.30286 0.31367 0.31653 0.32024 0.33376 0.33667 0.33728 0.34752 0.34811 0.35110 0.36121 0.36368 0.36481 0.37001 0.37491 0.37776 0.38006 0.38854 0.38980 0.40302 0.40894 0.41382 0.41881 0.42429 0.42953 0.44326 0.45603 0.46091 0.46269 0.47113 0.47835 0.48350 0.48708 0.49000 0.49690 0.50543 0.51669 0.51938 0.52615 0.54002 0.54708 0.56169 0.56392 0.58322 0.58847 0.59328 0.60290 0.61797 0.62662 0.63959 0.64839 0.65975 0.67705 0.67826 0.70923 0.73171 0.74290 0.79320 0.82138 0.83344 0.83739 0.84422 0.85130 0.86242 0.88272 0.88500 0.89484 0.91826 0.92087 0.92797 0.94683 0.95335 0.96018 0.97520 0.99010 0.99906 1.01228 1.01588 1.02291 1.03675 1.04834 1.05948 1.06388 1.09099 1.09807 1.11164 1.11738 1.13123 1.13535 1.14395 1.15135 1.16566 1.17965 1.18815 1.19142 1.20428 1.21261 1.23196 1.23902 1.25502 1.26160 1.27835 1.28815 1.34002 1.36164 1.36777 1.41424 1.47559 1.48303 1.48965 1.49696 1.51824 1.55067 1.59004 22.34848 22.48800 22.50830 22.56098 22.56485 22.59587 22.60006 22.61100 22.61832 22.65192 22.67853 22.68936 22.69403 22.69580 22.70581 22.71468 22.72227 22.74382 22.78970 31.50502 31.50730</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.275705 -0.276098 -0.192346 0.023035 0.028644 -0.523095 -0.534643 -0.419014 -0.418172 -0.417890 -0.415100 0.506300 -0.439996 -0.438995 -0.444804 -0.439516 -0.397982 -0.465037 -0.250727 -0.227116 -0.249868 0.220060 0.208475 0.221736 0.218959 0.203112 0.211119 0.189278 0.212743 0.194903 0.189600 0.210201 0.206228 0.197596 0.187217 0.204645 0.171380 0.212155 0.212151 0.172962 0.177919 0.209702 0.209938 0.175596 0.262267 0.261166 0.228396 0.229666 0.221024 0.222196 0.225733</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">N 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">-0.013438 -0.014932 0.027713 0.231510 0.250380 -0.101024 -0.134246 -0.011367 -0.018372 -0.014066 -0.023238 0.506300 -0.056462 -0.053882 -0.057182 -0.053981 -0.169586 -0.235371 -0.029703 -0.004919 -0.024135</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">1.88166250e-01 -2.33685161e-01 -2.01168363e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22777328e+02 2.34311983e+01 2.11882555e+02 3.84151286e+00 -2.20714441e+00 1.94846204e+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">-10.3153 -9.7038 -0.0005 -0.0003 0.0005 5.3477 16.7466 24.3625 31.0226</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">15.6064 24.3072 30.8966 39.9634 52.2418 58.5614 107.7542 115.1481 146.0956 160.1767 211.9039 231.9556 239.3035 245.3583 249.8652 269.4345 323.0819 327.9491 370.4496 402.6016 404.9646 433.5659 441.5020 447.7912 451.1835 459.4410 492.0335 522.8061 543.8229 578.9698 600.8677 617.0622 683.5525 685.3673 706.0992 753.4002 767.0978 782.2365 802.2504 809.1740 815.3291 850.9220 855.7117 876.7126 887.9207 902.7511 910.7833 916.5838 930.1973 969.1824 973.1538 978.5251 985.6421 987.1062 990.4064 992.0343 1010.2364 1027.4541 1048.0957 1062.8238 1063.3210 1074.0668 1079.8479 1090.7781 1097.0186 1112.2987 1125.0968 1129.2157 1144.6869 1145.1742 1161.1645 1170.5080 1171.5637 1178.5521 1187.8217 1194.5801 1201.3960 1206.3082 1221.9679 1249.5508 1260.1660 1266.1611 1268.9416 1283.7765 1287.3600 1294.8304 1299.5474 1306.7076 1314.9553 1320.7025 1325.2399 1326.8285 1332.7839 1341.7696 1347.6337 1352.5392 1352.8716 1359.9233 1383.7023 1385.4235 1388.2105 1440.2432 1441.4531 1442.6654 1447.8729 1448.9969 1452.1508 1455.7439 1462.4581 1465.6126 1466.1545 1468.1820 1474.6286 1476.6744 1481.3693 1590.9117 1611.3025 2829.7706 2834.5204 2837.2366 2842.1501 2946.7700 2951.8281 2953.8819 2955.3565 2969.1341 2972.2188 2975.2197 2976.0476 2981.6901 3010.2959 3018.1951 3024.2459 3025.9535 3028.1497 3029.7931 3033.4697 3035.9158 3042.1760 3043.0109 3110.3035 3113.5748 3129.3612 3139.6800 3159.5721 3449.0175 3452.9794</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">2.9398 3.8919 4.0795 3.4082 4.0343 3.5488 3.3491 3.4697 3.0914 4.2336 3.3851 3.5892 1.8326 2.0512 2.2919 2.7099 1.8686 1.8759 3.2043 2.8124 2.3712 2.8867 2.9390 2.4194 2.8605 3.2829 1.9994 1.7476 1.8797 2.2658 3.5040 6.3815 1.7301 1.7738 1.6481 3.2315 1.9429 2.2162 2.0323 1.5038 1.7616 1.2668 2.0010 2.5570 2.2972 2.1630 1.7953 1.5649 1.9110 1.6446 1.4140 1.6716 1.9603 1.8848 5.5566 1.3273 2.1349 2.1419 2.8898 1.7764 1.8050 1.6753 1.7091 2.3747 2.2606 2.3281 2.4269 2.4070 1.3629 1.3847 1.9731 1.2124 1.9057 1.7848 1.1111 1.4683 1.3848 1.2365 1.5764 1.3317 1.3468 1.2226 1.2381 1.2490 1.2274 1.3194 1.3374 1.2442 1.2346 1.2836 1.2651 1.2701 1.4060 1.4670 1.4979 1.6173 1.5484 1.5263 4.2770 1.4357 1.4704 1.2748 1.8419 1.2041 1.2198 1.1901 1.0949 1.0977 1.0904 1.0866 1.0781 1.0766 1.1008 1.1030 2.2657 5.9393 6.1287 1.0722 1.0720 1.0700 1.0697 1.0792 1.0608 1.0803 1.0616 1.0594 1.0601 1.0612 1.0605 1.0812 1.1005 1.0990 1.0874 1.0873 1.0895 1.0890 1.1017 1.1025 1.1020 1.1018 1.0868 1.0860 1.0905 1.0957 1.1013 1.0751 1.0752</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0004 0.0014 0.0023 0.0032 0.0065 0.0072 0.0229 0.0271 0.0389 0.0640 0.0896 0.1138 0.0618 0.0728 0.0843 0.1159 0.1149 0.1189 0.2591 0.2686 0.2291 0.3197 0.3375 0.2858 0.3431 0.4083 0.2852 0.2814 0.3275 0.4475 0.7454 1.4316 0.4763 0.4909 0.4841 1.0807 0.6736 0.7990 0.7707 0.5801 0.6900 0.5404 0.8633 1.1580 1.0671 1.0386 0.8775 0.7746 0.9742 0.9102 0.7890 0.9430 1.1220 1.0820 3.2113 0.7696 1.2837 1.3322 1.8703 1.1822 1.2024 1.1387 1.1742 1.6647 1.6029 1.6970 1.8100 1.8083 1.0522 1.0699 1.5674 0.9787 1.5411 1.4606 0.9237 1.2345 1.1777 1.0602 1.3868 1.2251 1.2601 1.1548 1.1746 1.2128 1.1985 1.3033 1.3307 1.2517 1.2577 1.3192 1.3091 1.3174 1.4715 1.5561 1.6028 1.7431 1.6697 1.6631 4.8248 1.6236 1.6695 1.5580 2.2548 1.4766 1.5066 1.4722 1.3603 1.3705 1.3740 1.3751 1.3654 1.3673 1.4104 1.4171 2.9295 8.8569 9.3750 5.0588 5.0746 5.0747 5.0909 5.5216 5.4457 5.5538 5.4630 5.5028 5.5176 5.5345 5.5339 5.6635 5.8755 5.8984 5.8598 5.8656 5.8860 5.8899 5.9731 5.9870 6.0088 6.0114 6.1945 6.2032 6.2921 6.3637 6.4776 7.5349 7.5530</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="147">0.3605 0.0996 0.0709 0.2004 0.0142 0.4427 0.5730 0.1338 0.7062 0.1761 0.2307 0.3911 0.2919 0.4714 0.0114 0.1473 2.6669 2.3961 6.6877 0.0550 7.8099 4.7757 9.3540 1.3298 3.5485 10.8609 35.5676 76.2513 22.4473 15.5578 6.3062 0.1082 66.7864 98.3648 60.9457 3.4502 11.9946 20.6224 0.9490 0.1661 0.5750 0.1294 1.6842 1.9506 1.6742 2.3082 1.1154 1.9135 3.7737 2.1314 0.4025 10.3669 2.7881 2.6500 0.7144 0.0241 5.5091 11.4515 7.8362 2.5108 3.6342 5.6124 2.7695 5.6410 9.0367 5.2227 1.4276 0.6545 8.8993 15.5256 2.8057 2.5674 7.0394 1.8102 0.0438 5.6870 7.1212 1.8942 0.3522 8.8180 3.2774 3.9083 4.4544 0.9730 0.5364 0.8582 6.0956 6.9245 7.8194 40.6917 4.9504 1.9645 1.8726 1.6276 1.6600 6.4383 6.4653 2.2268 0.1430 3.1220 4.0772 1.6117 13.9648 7.8180 0.1613 0.3852 6.1223 9.8176 16.1103 5.5956 1.5136 0.2738 6.6529 7.5423 18.8262 1.6767 11.2306 52.0421 50.7322 168.2679 159.6688 10.8224 21.8224 9.8676 22.2874 35.3604 24.4511 45.9072 39.5869 17.0152 16.8271 33.6758 90.4943 103.9779 30.2038 28.7736 40.1418 16.4897 59.9945 137.1428 11.1347 6.2780 10.8144 44.8824 28.4797 3.5093 3.2199</array>
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         </module>
      </module>
   </module>
</module>
