<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232907</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.53775"
                        y3="-3.89219"
                        z3="-0.61836"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.01861"
                        y3="-2.82528"
                        z3="0.26562"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.0695"
                        y3="-1.93539"
                        z3="0.91581"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.05107"
                        y3="-2.01084"
                        z3="-0.54214"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.94006"
                        y3="-1.17666"
                        z3="-0.09163"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.94893"
                        y3="-1.15936"
                        z3="0.36286"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.94918"
                        y3="-0.26221"
                        z3="0.61691"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.99584"
                        y3="-0.39047"
                        z3="-0.45491"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.8259"
                        y3="0.49262"
                        z3="-0.39148"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.89457"
                        y3="0.46532"
                        z3="0.44792"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.83419"
                        y3="1.40715"
                        z3="0.3168"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.94154"
                        y3="1.2334"
                        z3="-0.36974"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.71189"
                        y3="2.16335"
                        z3="-0.69057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.8415"
                        y3="2.09035"
                        z3="0.53172"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.71755"
                        y3="3.07498"
                        z3="0.00909"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.88541"
                        y3="2.85723"
                        z3="-0.27718"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.55743"
                        y3="-3.36126"
                        z3="1.09491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.70964"
                        y3="-2.55955"
                        z3="1.5677"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.57538"
                        y3="-1.21277"
                        z3="1.59533"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.5391"
                        y3="-1.36809"
                        z3="-1.28295"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.67453"
                        y3="-2.71416"
                        z3="-1.13371"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.4786"
                        y3="-1.88843"
                        z3="-0.74522"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.29505"
                        y3="-0.57485"
                        z3="-0.76334"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.33184"
                        y3="-0.44815"
                        z3="0.94612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.45503"
                        y3="-1.80475"
                        z3="1.10694"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.58684"
                        y3="-0.85888"
                        z3="1.29718"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.41371"
                        y3="0.45993"
                        z3="1.26318"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.49257"
                        y3="0.25204"
                        z3="-1.20274"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.61456"
                        y3="-1.10111"
                        z3="-1.03665"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.18824"
                        y3="1.09103"
                        z3="-1.07055"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.3621"
                        y3="-0.22793"
                        z3="-1.03858"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.39874"
                        y3="-0.17785"
                        z3="1.19483"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.27648"
                        y3="1.17573"
                        z3="1.02988"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.47287"
                        y3="0.81113"
                        z3="0.99658"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.30002"
                        y3="2.12916"
                        z3="0.9639"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.56094"
                        y3="0.52407"
                        z3="-0.95168"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.43959"
                        y3="1.87631"
                        z3="-1.11799"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.95682"
                        y3="-3.4964"
                        z3="-1.45423"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.26928"
                        y3="-4.40962"
                        z3="-0.14007"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.07431"
                        y3="2.76253"
                        z3="-1.36979"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.24868"
                        y3="1.44241"
                        z3="-1.33779"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.34659"
                        y3="1.44752"
                        z3="1.27903"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.22332"
                        y3="2.80172"
                        z3="1.11351"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.21718"
                        y3="3.8270"
                        z3="0.62971"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.33896"
                        y3="3.61036"
                        z3="-0.71744"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.39096"
                        y3="2.50779"
                        z3="0.66166"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.52278"
                        y3="3.46543"
                        z3="0.37419"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.41771"
                        y3="3.53271"
                        z3="-1.00241"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.54007"
                        y3="2.17933"
                        z3="-0.83664"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
               </bondArray>
               <formula concise="C15H33N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</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/C15H33N/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h15H,3-14,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/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-15586.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=000232907.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232907</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="49">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 38 39 3 4 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 40 41 16 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4931 1.0154 1.0157 1.5487 1.5433 1.1249 1.5325 1.1065 1.1082 1.533 1.1064 1.1105 1.5351 1.1063 1.1088 1.5349 1.1076 1.1074 1.5347 1.107 1.1072 1.5347 1.107 1.1074 1.5345 1.1072 1.107 1.5345 1.1071 1.107 1.5352 1.1069 1.107 1.5352 1.107 1.1069 1.5271 1.1076 1.1076 1.5271 1.1076 1.1075 1.0959 1.0957 1.0959 1.0956 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">2 2 38 1 1 1 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 14 14 14 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">38 39 39 3 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">111.2632 110.7086 106.7965 113.4118 108.4517 105.9313 112.7386 107.5072 108.4735 114.0548 109.2491 108.5925 109.7511 109.4841 105.3392 112.0827 110.3327 108.6734 110.0976 109.72 105.7254 111.4037 110.2669 109.6646 109.6296 109.7977 105.9312 111.2959 109.9506 109.9148 109.8098 109.7676 105.9629 111.4231 109.9514 109.8776 109.8662 109.8168 105.75 111.429 109.9126 109.847 109.8776 109.8589 105.7601 111.4213 109.8657 109.9164 109.8418 109.8445 105.7977 111.4209 109.8532 109.8864 109.8501 109.8693 105.808 111.4903 109.98 109.9663 109.774 109.7661 105.702 111.499 109.9467 109.9706 109.7764 109.7885 105.6969 111.7101 109.8612 109.87 109.6997 109.7022 105.828 111.7157 109.848 109.863 109.7005 109.7088 105.8353 111.6182 111.1848 111.6237 107.406 107.3666 107.4109 111.1928 111.6118 111.5983 107.4311 107.4189 107.3592</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">38 38 38 39 39 39 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">3 4 17 3 4 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-68.5714 57.4793 173.7506 50.0234 176.0741 -67.6546 60.7804 -62.44 -176.8393 -62.9599 173.8197 59.4204 177.538 54.3176 -60.0817 164.1662 -72.7543 42.7344 -69.3919 53.6876 169.1763 49.5492 172.6287 -71.8826 177.1584 -60.8784 55.3963 -59.894 62.0691 178.3438 55.2679 177.2311 -66.4943 -178.2693 59.8296 -56.4461 58.5186 -63.3825 -179.6582 -57.4409 -179.342 64.3824 179.7194 57.6608 -58.3356 57.3881 -64.6704 179.3332 -58.5957 179.3457 63.3494 -179.8818 -57.8316 58.1368 -57.8991 64.1511 -179.8804 58.2095 -179.7403 -63.7718 179.9751 58.0077 -58.0192 -57.9171 -179.8845 64.0885 57.9949 -63.9725 -179.9994 -179.9731 -58.004 58.0108 57.9565 179.9255 -64.0597 -57.9986 63.9705 179.9853 -179.9858 58.0076 -57.9987 -58.0046 179.9888 63.9825 57.9669 -64.0397 179.9541 -179.9903 58.0172 -57.966 58.0388 -63.9536 -179.9368 -57.9643 -179.9568 64.06 -179.9895 58.0323 -58.0019 -57.864 -179.8423 64.1236 57.9078 -64.0704 179.8954 179.9917 -58.0345 57.9968 -57.9176 64.0562 -179.9124 57.8623 179.836 -64.1326 -60.0736 -179.9869 60.0898 61.9975 -57.9158 -177.839 177.8423 57.929 -61.9942 179.9869 -60.0669 60.0653 57.9283 177.8745 -61.9933 -57.9296 62.0166 -177.8512</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">283</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 13203 NPrTT= 63981 LenC2= 10608 LenP2D= 32258.</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= 226 RedAO= T EigKep= 1.22D-03 NBF= 226</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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 9 out of a maximum of 283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00225 0.00264 0.00282 0.00300 0.00301 0.00304 0.00308 0.00309 0.00312 0.00326 0.00332 0.00406 0.00407 0.00453 0.00550 0.02939 0.03252 0.03362 0.03383 0.03392 0.03412 0.03421 0.03437 0.03442 0.03473 0.03482 0.03498 0.03694 0.03734 0.04644 0.04681 0.04746 0.04754 0.04764 0.04769 0.04771 0.04776 0.04797 0.04806 0.04811 0.04853 0.04943 0.05478 0.05479 0.05562 0.05566 0.06071 0.08284 0.08383 0.08388 0.08394 0.08403 0.08409 0.08428 0.08463 0.08468 0.08515 0.08624 0.08794 0.12124 0.12204 0.12244 0.12250 0.12256 0.12262 0.12278 0.12301 0.12307 0.12347 0.12467 0.12735 0.15804 0.15978 0.15995 0.16000 0.16002 0.16004 0.16005 0.16090 0.17430 0.19293 0.21262 0.21778 0.21819 0.21901 0.21904 0.21906 0.21911 0.21916 0.21937 0.22289 0.23475 0.24490 0.27963 0.28656 0.28938 0.28945 0.28961 0.28980 0.28999 0.29014 0.29049 0.29067 0.29293 0.29606 0.29690 0.30865 0.31247 0.32017 0.32544 0.32786 0.32845 0.32852 0.32854 0.32855 0.32860 0.32873 0.32883 0.32887 0.32900 0.32907 0.32918 0.32920 0.32922 0.32923 0.32924 0.32928 0.32932 0.32936 0.32986 0.32995 0.33018 0.33914 0.34136 0.34138 0.34140 0.34162 0.34182 0.34926 0.45071 0.45442</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.85251480D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00132937 0.00000143 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000088 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="273">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000036 0.000006 0.005658 0.001329</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">-9.135837e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">2 38 39 3 4 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 40 41 16 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4868 1.0275 1.0272 1.5625 1.5484 1.1104 1.5456 1.1111 1.1095 1.5444 1.111 1.1073 1.5458 1.1111 1.1092 1.5459 1.1093 1.1105 1.5455 1.1106 1.1104 1.5453 1.1105 1.1099 1.5455 1.1103 1.1104 1.5454 1.1104 1.1105 1.5459 1.1104 1.1103 1.5459 1.1103 1.1103 1.5442 1.1093 1.1093 1.5442 1.1093 1.1093 1.1065 1.1056 1.1066 1.1057 1.1065 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">2 2 38 1 1 1 3 3 4 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 14 14 14 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">38 39 39 3 4 17 4 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">112.9906 113.3351 110.9326 113.9449 108.178 106.3478 113.8032 106.8754 107.2175 115.3478 107.74 109.4345 108.7565 109.1462 106.0009 114.7451 109.5251 107.0943 109.3441 109.606 106.1641 112.468 109.5867 109.9283 108.9341 109.276 106.4627 112.9486 110.1993 109.2952 108.7333 109.1558 106.2858 113.847 108.9837 109.2386 109.19 109.2253 106.065 113.1439 109.263 109.3108 109.2926 109.3949 106.1995 113.0306 109.4094 109.3092 109.3404 109.2905 106.2339 113.5012 109.2327 109.2016 109.2467 109.215 106.184 113.5386 109.2234 109.3058 109.1674 109.1755 106.1669 113.2815 109.3723 109.3352 109.2034 109.1986 106.2054 112.9172 109.1818 109.1373 109.5717 109.5631 106.2495 113.0174 109.1374 109.1245 109.5567 109.5471 106.2302 110.973 111.5883 110.9432 107.7917 107.5631 107.8096 111.5823 110.9479 110.967 107.8023 107.7931 107.5769</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">38 38 38 39 39 39 1 1 1 4 4 4 17 17 17 1 1 1 3 3 3 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 40 40 40 41 41 41 12 12 12 42 42 42 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">3 4 17 3 4 17 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-69.7145 57.9194 172.8165 57.5649 -174.8012 -59.9041 65.4365 -56.2394 -171.0598 -59.2421 179.082 64.2616 -177.3993 60.9249 -53.8955 175.3996 -61.2042 53.5093 -56.8853 66.511 -178.7755 61.0751 -175.5287 -60.8152 -173.1039 -51.7815 64.8955 -51.9772 69.3453 -173.9778 63.2403 -175.4372 -58.7603 -173.8657 64.3042 -52.1445 62.6414 -59.1887 -175.6374 -53.351 -175.1812 68.3701 -179.843 58.0084 -57.4598 58.4626 -63.686 -179.1542 -57.4733 -179.6219 64.9099 -179.1071 -57.1019 58.7218 -56.4555 65.5498 -178.6265 59.0932 -178.9015 -63.0779 -179.0038 58.9011 -57.0448 -56.969 -179.0641 64.99 58.6057 -63.4894 -179.4353 179.7522 -58.0798 57.6477 57.7635 179.9315 -64.341 -58.1238 64.0442 179.7717 179.8712 57.7865 -57.9732 -57.995 179.9203 64.1606 57.9017 -64.1831 -179.9428 -179.8127 58.1236 -57.782 58.027 -64.0367 -179.9423 -57.7157 -179.7794 64.315 -179.593 58.2566 -57.4853 -57.4772 -179.6277 64.6304 58.1792 -63.9712 -179.7132 179.9004 -57.9325 57.7547 -57.9417 64.2254 179.9126 57.7934 179.9606 -64.3522 -59.8212 179.9402 59.6992 62.1102 -58.1284 -178.3694 178.3106 58.072 -62.169 179.9785 -59.7906 59.7463 58.0465 178.2774 -62.1857 -58.113 62.118</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.537753"
                                 y3="-3.892188"
                                 z3="-0.618358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.018611"
                                 y3="-2.825277"
                                 z3="0.265623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.069496"
                                 y3="-1.935388"
                                 z3="0.915808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.051073"
                                 y3="-2.010844"
                                 z3="-0.542138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.940055"
                                 y3="-1.176658"
                                 z3="-0.091627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.948925"
                                 y3="-1.159364"
                                 z3="0.362857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.949182"
                                 y3="-0.262209"
                                 z3="0.616908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.995842"
                                 y3="-0.390469"
                                 z3="-0.454909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.825902"
                                 y3="0.492623"
                                 z3="-0.391477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.894573"
                                 y3="0.465321"
                                 z3="0.447917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.834187"
                                 y3="1.407147"
                                 z3="0.316799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.94154"
                                 y3="1.233395"
                                 z3="-0.369736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.711885"
                                 y3="2.163347"
                                 z3="-0.690571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.841504"
                                 y3="2.090354"
                                 z3="0.531722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.717555"
                                 y3="3.074984"
                                 z3="0.009089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.885414"
                                 y3="2.857234"
                                 z3="-0.277179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.557431"
                                 y3="-3.361265"
                                 z3="1.094905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.709638"
                                 y3="-2.559549"
                                 z3="1.567695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.575382"
                                 y3="-1.212765"
                                 z3="1.595325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.539104"
                                 y3="-1.36809"
                                 z3="-1.282948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.674525"
                                 y3="-2.714156"
                                 z3="-1.133712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.478604"
                                 y3="-1.888428"
                                 z3="-0.745223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.295048"
                                 y3="-0.574853"
                                 z3="-0.76334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.331835"
                                 y3="-0.44815"
                                 z3="0.946118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.455031"
                                 y3="-1.804752"
                                 z3="1.106941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.586838"
                                 y3="-0.858876"
                                 z3="1.297178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.41371"
                                 y3="0.459934"
                                 z3="1.263178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.492567"
                                 y3="0.252043"
                                 z3="-1.20274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.614562"
                                 y3="-1.101107"
                                 z3="-1.036645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.188237"
                                 y3="1.091025"
                                 z3="-1.070548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.362104"
                                 y3="-0.227933"
                                 z3="-1.038578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.398744"
                                 y3="-0.177854"
                                 z3="1.194831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.276479"
                                 y3="1.175725"
                                 z3="1.02988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.472874"
                                 y3="0.811131"
                                 z3="0.996576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.300016"
                                 y3="2.129156"
                                 z3="0.963902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.560935"
                                 y3="0.524066"
                                 z3="-0.951676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.439594"
                                 y3="1.876309"
                                 z3="-1.117985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.956822"
                                 y3="-3.496402"
                                 z3="-1.454228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.269284"
                                 y3="-4.409621"
                                 z3="-0.140073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.074311"
                                 y3="2.762532"
                                 z3="-1.369791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.24868"
                                 y3="1.442413"
                                 z3="-1.337788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.346594"
                                 y3="1.447519"
                                 z3="1.279033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.223325"
                                 y3="2.801718"
                                 z3="1.113514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.217181"
                                 y3="3.827002"
                                 z3="0.629713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.338964"
                                 y3="3.610361"
                                 z3="-0.717437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.390957"
                                 y3="2.507788"
                                 z3="0.661657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.522784"
                                 y3="3.465428"
                                 z3="0.374192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.417709"
                                 y3="3.532706"
                                 z3="-1.002413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.540067"
                                 y3="2.179332"
                                 z3="-0.836642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C15H33N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H33N/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h15H,3-14,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.541010 5.270509 4.367344 1.768559 0.000000 4.708203 4.234395 2.764296 5.120579 2.177535 5.622092 1.106971 6.827949 2.176065 7.645015 2.766204 8.938089 4.195331 9.908457 5.189973 11.223018 4.845393 2.547420 3.046801 4.892826 6.085493 2.541567 3.094948 4.948261 6.118419 0.000000 5.099055 4.207602 2.768600 4.622622 2.176759 4.739756 1.107197 5.739186 2.175601 6.360748 2.766144 7.573926 4.194843 8.446411 5.189827 9.725917 4.843300 3.115401 2.507527 4.306221 5.703823 3.090743 2.535540 3.867073 5.371950 1.765402 0.000000 5.167107 4.212653 4.686298 2.763143 4.787891 2.176858 5.760921 1.106959 6.374879 2.176184 7.571300 2.766662 8.439694 4.195608 9.708958 5.190452 4.698927 5.765318 4.403083 2.539150 3.077709 5.431711 3.901648 2.540701 3.092966 6.666551 5.495045 0.000000 5.020639 4.195179 5.142810 2.764712 5.634939 2.176315 6.820610 1.107356 7.636539 2.176242 8.916530 2.766864 9.887317 4.195768 11.193120 5.190735 4.358655 6.103830 4.949279 3.096835 2.524895 6.150729 4.945292 3.093306 2.536649 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="226">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="226">1.15942 0.83094 0.84611 0.78987 1.07939 1.02637 0.94896 0.36426 0.32274 0.17964 1.17442 0.81408 0.72775 0.58752 0.86931 0.83420 0.86034 0.03889 0.10637 0.11666 1.17430 0.81415 0.72352 0.62586 0.88472 0.89547 0.88099 0.13516 0.15344 0.15619 1.17428 0.81417 0.72308 0.62881 0.88545 0.90192 0.87872 0.13687 0.13289 0.15737 1.17427 0.81420 0.72276 0.60637 0.89032 0.89216 0.88318 0.13143 0.14251 0.13854 1.17428 0.81420 0.72358 0.61225 0.88566 0.89727 0.88059 0.12010 0.15387 0.14474 1.17429 0.81419 0.72366 0.61683 0.88816 0.89303 0.87968 0.11708 0.13663 0.13841 1.17429 0.81420 0.72370 0.61429 0.88615 0.89567 0.87962 0.11550 0.14297 0.14078 1.17429 0.81420 0.72430 0.61029 0.88853 0.89400 0.87908 0.11929 0.13828 0.14159 1.17429 0.81420 0.72428 0.61059 0.88668 0.89519 0.87970 0.11347 0.14395 0.14278 1.17430 0.81422 0.72548 0.60441 0.88774 0.89344 0.87870 0.11381 0.13328 0.13432 1.17430 0.81422 0.72544 0.60453 0.88597 0.89465 0.87909 0.10825 0.13682 0.13711 1.17429 0.81427 0.72489 0.59906 0.88573 0.89225 0.88215 0.11299 0.13080 0.14328 1.17429 0.81427 0.72489 0.59895 0.88359 0.89382 0.88263 0.10712 0.13883 0.14158 1.17423 0.81433 0.72647 0.67273 0.90268 0.90597 0.91015 0.19376 0.20115 0.20817 1.17423 0.81433 0.72651 0.67254 0.90121 0.91086 0.90659 0.19088 0.21165 0.20126 0.51392 0.27549 0.51598 0.28001 0.51500 0.28501 0.51686 0.28965 0.51044 0.26416 0.51588 0.29746 0.51583 0.27458 0.51668 0.27931 0.51494 0.28296 0.51513 0.28989 0.51506 0.28810 0.51552 0.28767 0.51488 0.28647 0.51510 0.28970 0.51526 0.29061 0.51518 0.28884 0.51533 0.29019 0.51504 0.29294 0.51503 0.29250 0.51497 0.29203 0.51516 0.29312 0.51212 0.23030 0.51289 0.23797 0.51504 0.28813 0.51509 0.28823 0.51507 0.28788 0.51514 0.28866 0.51515 0.27159 0.51571 0.26602 0.51516 0.27168 0.51581 0.26644 0.51522 0.27191 0.51514 0.27140</matrix>
                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5912</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.8304 -113.7476 -105.3585</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1097 -1.5161 -2.8349</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1484 -5.7687 2.6203 -5.1097 -1.5161 -2.8349</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.2928 20.4584 -1.8494 23.4357 -37.0191 0.2534 1.5599 -8.9144 16.0963 1.2971</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11242.9771 -3072.1702 -406.0781 -0.9889 -14.3815 -114.1274 -71.7877 16.3020 13.4113 -2341.2474 -1914.8433 -532.0539 10.2539 -18.7204 -5.3470</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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                              </property>
                           </atom>
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                                 x3="1.069766"
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                                 z3="0.908927">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.106479"
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                                 z3="-0.512172">
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                                 z3="-0.078642">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.636534"
                                 z3="-0.355696">
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                           </atom>
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                                 x3="-5.041631"
                                 y3="1.171371"
                                 z3="-0.381307">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                                 id="a14"
                                 x3="-5.806085"
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                                 z3="0.445179">
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                                 y3="2.853205"
                                 z3="-0.321383">
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                                 x3="1.802655"
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                                 id="a19"
                                 x3="0.58446"
                                 y3="-1.34437"
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                                 id="a20"
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                                 y3="-1.666841"
                                 z3="-1.402419">
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                                 x3="-1.806228"
                                 y3="-2.930041"
                                 z3="-0.901405">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="2.254878"
                                 y3="-1.679351"
                                 z3="-0.903012">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.343977"
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                                 id="a24"
                                 x3="-1.210205"
                                 y3="-0.307957"
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                                 id="a25"
                                 x3="-2.259194"
                                 y3="-1.606541"
                                 z3="1.251598">
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                                 id="a26"
                                 x3="3.685659"
                                 y3="-1.012813"
                                 z3="1.066564">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a27"
                                 x3="2.571983"
                                 y3="0.317811"
                                 z3="1.438036">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a28"
                                 x3="-2.711805"
                                 y3="-0.046598"
                                 z3="-1.383388">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a29"
                                 x3="-3.775969"
                                 y3="-1.31894"
                                 z3="-0.749787">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a30"
                                 x3="3.073715"
                                 y3="1.374528"
                                 z3="-0.808283">
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                                 y3="0.034559"
                                 z3="-1.19663">
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                           </atom>
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                           <bond atomRefs2="a2 a4" order="S"/>
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                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C15H33N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H33N/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h15H,3-14,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 1.486765 0.000000 2.556881 1.562522 0.000000 2.458553 1.548423 2.606155 0.000000 3.196044 2.626395 1.545553 3.170421 0.000000 3.870526 2.604748 3.131069 1.544389 3.743520 0.000000 4.553697 3.988575 2.569863 4.637238 1.545772 4.950423 0.000000 5.025936 3.974746 4.603441 2.576202 4.959230 1.545924 6.157757 0.000000 5.593103 5.213175 3.962330 5.625198 2.590271 5.962418 1.545456 6.944604 0.000000 6.393525 5.182835 5.553473 3.959224 5.926695 2.579894 6.888886 1.545330 7.655228 0.000000 6.951780 6.538828 5.147585 7.053366 3.967892 7.262886 2.577997 8.266683 1.545545 8.818889 0.000000 7.608762 6.525698 6.993440 5.160906 7.237076 3.965733 8.216450 2.584784 8.826744 1.545437 9.998299 0.000000 8.102259 7.796749 6.505445 8.166310 5.176034 8.401806 3.965157 9.245643 2.585923 9.785201 1.545924 10.827557 0.000000 8.952890 7.764484 8.073049 6.505946 8.337577 5.161891 9.145158 3.967047 9.739745 2.582026 10.768186 1.545925 11.577921 0.000000 9.443973 9.103789 7.722762 9.557754 6.511405 9.713886 5.153481 10.592576 3.962754 11.024821 2.575558 12.081267 1.544176 12.720925 0.000000 10.184977 9.088156 9.477881 7.737900 9.661322 6.505878 10.500809 5.161832 10.988131 3.961185 12.029870 2.577053 12.731559 1.544180 13.885032 0.000000 2.091100 1.110364 2.163718 2.156004 3.539759 2.832209 4.731908 4.220178 6.085870 5.282634 7.309121 6.663856 8.650493 7.819621 9.883911 9.178357 0.000000 2.764162 2.175809 1.111145 3.536400 2.174347 4.133525 2.741143 5.642229 4.203802 6.562999 5.193680 8.031438 6.620906 9.074680 7.721855 10.505561 2.469753 0.000000 3.489493 2.196831 1.109485 2.889750 2.178190 2.829199 2.835791 4.317995 4.268447 4.994145 5.303122 6.499400 6.709841 7.426478 7.839077 8.891500 2.448279 1.773484 0.000000 2.710781 2.186779 2.907134 1.111047 2.893518 2.180896 4.387841 2.842533 5.106241 4.267268 6.607032 5.314110 7.568300 6.709731 9.024887 7.850336 3.080798 3.887995 3.344728 0.000000 2.608144 2.152170 3.530207 1.107340 4.173238 2.181520 5.674161 2.772334 6.640771 4.231212 8.094221 5.249754 9.178462 6.666823 10.592560 7.790261 2.449845 4.318175 3.861038 1.773594 0.000000 2.833691 2.820127 2.185068 3.418696 1.111063 4.354294 2.176794 5.480514 2.820463 6.623633 4.252485 7.850977 5.294896 9.060139 6.688475 10.315586 3.833147 2.569583 3.096561 2.963798 4.249331 0.000000 3.649226 2.924601 2.188097 2.888023 1.109223 3.240233 2.179870 4.219048 2.817434 5.148376 4.262931 6.361667 5.301590 7.469402 6.704417 8.737130 3.881779 3.095030 2.506995 2.392100 3.931984 1.778581 0.000000 4.256097 2.902652 2.836223 2.190638 3.219911 1.109340 4.194630 2.173034 5.165698 2.787655 6.375068 4.233375 7.517009 5.254271 8.777771 6.661160 3.269405 3.876892 2.317755 2.516729 3.101905 4.035311 2.631649 0.000000 4.138103 2.796061 3.366681 2.179837 4.338772 1.110476 5.445542 2.179374 6.629644 2.815501 7.838513 4.257362 9.084573 5.287344 10.322496 6.691445 2.572377 4.189011 2.888078 3.095815 2.567539 5.002449 4.044131 1.776150 0.000000 4.602018 4.221784 2.791402 5.175412 2.177066 5.622872 1.110559 6.950217 2.179470 7.726305 2.796926 9.112222 4.243410 10.049897 5.255681 11.441715 4.840441 2.499622 3.179159 5.046290 6.140806 2.524012 3.092842 4.964278 5.977293 0.000000 5.147080 4.293722 2.791007 4.847630 2.180258 4.817469 1.110398 6.014191 2.179809 6.513124 2.810276 7.874370 4.253849 8.650859 5.274489 10.050800 4.877438 3.028928 2.602495 4.742879 5.932138 3.093496 2.540267 3.914780 5.203668 1.774493 0.000000 5.159863 4.280232 4.823946 2.797208 4.838378 2.180765 6.037243 1.110475 6.597105 2.180629 7.961870 2.813486 8.792478 4.254976 10.189358 5.279014 4.771100 5.914315 4.685167 2.609360 3.060494 5.250198 3.947084 2.537184 3.095388 6.918336 6.000970 0.000000 5.089885 4.226807 5.163505 2.810466 5.656561 2.180960 6.970963 1.109905 7.804076 2.181529 9.179575 2.817681 10.170100 4.260287 11.549264 5.285981 4.337455 6.133858 4.993119 3.196196 2.549218 6.043550 5.010478 3.090397 2.527620 7.685619 6.911007 1.775599 0.000000 5.881756 5.383245 4.263601 5.485532 2.830967 5.668830 2.182097 6.446057 1.110268 7.073962 2.181281 8.129110 2.817173 9.008620 4.257336 10.186683 6.302191 4.753787 4.449051 4.857185 6.507829 3.163170 2.603920 4.826452 6.447465 3.096599 2.532654 5.985197 7.360460 0.000000 5.394099 5.311788 4.254268 5.760284 2.815022 6.354053 2.180880 7.312170 1.110375 8.192835 2.180715 9.320291 2.815702 10.349039 4.251832 11.549842 6.261799 4.429195 4.803167 5.134073 6.680422 2.589047 3.129622 5.699862 7.075384 2.540985 3.095994 6.887886 8.075820 1.776208 0.000000 6.565380 5.285361 5.688776 4.252307 6.317505 2.808504 7.247904 2.179759 8.180174 1.110350 9.291451 2.180035 10.370021 2.811016 11.556116 4.250718 5.152424 6.597630 5.023774 4.803645 4.451189 7.066987 5.685765 3.107566 2.587121 7.983949 6.796183 3.095880 2.535986 7.705664 8.760801 0.000000 6.616021 5.323932 5.377362 4.240332 5.592126 2.804682 6.350012 2.179467 7.033658 1.110500 8.086111 2.179735 9.019069 2.808137 10.193096 4.247597 5.518098 6.388755 4.712290 4.432158 4.760177 6.397538 4.771011 2.553138 3.140242 7.243093 5.863087 2.536387 3.096154 6.401135 7.675496 1.775794 0.000000 6.970112 6.672482 5.253006 7.407346 4.245149 7.728585 2.803831 8.864477 2.179894 9.481521 1.110442 10.740493 2.179500 11.542282 2.797891 12.854949 7.369296 5.061866 5.488427 7.050236 8.415843 4.428925 4.786693 6.899507 8.208970 2.563620 3.134165 8.640588 9.723766 3.096286 2.535715 9.870652 8.800744 0.000000 7.355986 6.731714 5.262706 7.198099 4.257763 7.178281 2.806553 8.167157 2.180881 8.535725 1.110332 9.727197 2.179523 10.359718 2.803499 11.647781 7.405876 5.350083 5.183610 6.853475 8.281842 4.789003 4.462903 6.199956 7.676817 3.116481 2.581207 7.942076 9.140781 2.537426 3.096582 8.949797 7.716884 1.775533 0.000000 7.659240 6.689825 7.381369 5.288932 7.738582 4.259629 8.848836 2.817495 9.523891 2.181599 10.771160 1.110266 11.632368 2.179837 12.933498 2.803946 6.746173 8.391571 6.972730 5.518396 5.142694 8.261265 6.918361 4.775029 4.451348 9.691784 8.584781 3.140261 2.594613 8.877203 9.937304 2.536090 3.096469 11.466281 10.563191 0.000000 7.699228 6.717430 7.141791 5.275987 7.156109 4.254714 8.127754 2.814280 8.557232 2.181180 9.748908 1.110346 10.444337 2.179835 11.730355 2.802738 7.026905 8.226136 6.750088 5.194463 5.408690 7.693329 6.185933 4.432444 4.792318 9.089186 7.865408 2.586262 3.140996 7.769879 8.992534 3.096363 2.537076 10.557639 9.540031 1.775852 0.000000 1.027524 2.111787 2.891227 2.683884 3.003407 4.167638 4.386474 5.171186 5.176506 6.599031 6.601390 7.723791 7.610076 9.116219 9.012470 10.284334 2.978688 3.216015 3.901144 2.496369 2.901485 2.359051 3.357378 4.461526 4.667952 4.530461 5.127200 5.081972 5.293587 5.410288 4.828265 6.932015 6.768362 6.683912 7.117629 7.814302 7.665725 0.000000 1.027184 2.115523 2.806042 3.386176 3.536930 4.686460 4.664203 5.944828 5.763974 7.248224 6.995023 8.523822 8.194544 9.822785 9.451118 11.098013 2.425729 2.587650 3.771947 3.686401 3.553098 3.124843 4.228945 4.985382 4.814436 4.463580 5.295146 6.134146 6.021082 6.229408 5.525367 7.337665 7.426593 6.849508 7.430931 8.585422 8.658268 1.692654 0.000000 8.309614 7.916248 6.696964 8.075958 5.304732 8.200415 4.256176 8.881897 2.816426 9.341170 2.178823 10.270661 1.109278 10.973016 2.182335 12.049854 8.808411 6.986322 6.829072 7.408228 9.088359 5.490160 5.195766 7.291732 8.956416 4.781449 4.445905 8.348161 9.838861 2.592026 3.142322 10.003347 8.537988 3.093726 2.531650 11.113466 9.813754 7.776911 8.533450 0.000000 7.963247 7.859707 6.684238 8.255676 5.288328 8.679601 4.250155 9.519722 2.809721 10.206130 2.178269 11.228029 1.109310 12.089523 2.182247 13.213709 8.772199 6.764196 7.058932 7.582395 9.202982 5.171751 5.469137 7.889060 9.410728 4.438334 4.785379 9.007209 10.375097 3.133870 2.583070 10.829152 9.522917 2.535435 3.093327 11.967755 10.798053 7.374359 8.026315 1.774746 0.000000 9.074471 7.831305 8.164643 6.686313 8.617592 5.277748 9.416407 4.252362 10.155352 2.808271 11.156376 2.178272 12.074122 1.109312 13.181992 2.182170 7.730407 9.097752 7.444387 7.060893 6.806686 9.386976 7.847250 5.428564 5.167410 10.247187 8.863817 4.786822 4.450370 9.510523 10.802056 2.580289 3.129013 11.861905 10.701390 2.533119 3.093559 9.358071 9.887054 11.539854 12.617762 0.000000 9.107049 7.853527 7.947275 6.674954 8.097507 5.272435 8.741152 4.249298 9.254113 2.806689 10.172104 2.178130 10.933681 1.109346 12.003222 2.182072 7.974970 8.943842 7.234661 6.809930 7.008770 8.890300 7.208926 5.128444 5.462176 9.677977 8.167807 4.442702 4.788686 8.485682 9.939152 3.130842 2.575357 10.985072 9.691936 3.093443 2.533779 9.233395 9.949057 10.293802 11.513836 1.774578 0.000000 9.783452 9.283249 7.841049 9.703089 6.730643 9.689154 5.311905 10.550754 4.286417 10.834540 2.842314 11.890041 2.198189 12.408003 1.106524 13.583906 9.996915 7.869568 7.800749 9.242504 10.774278 7.077818 6.869983 8.689755 10.240209 5.473156 5.198351 10.207139 11.554411 4.482274 4.817006 11.319909 9.936841 3.158696 2.617149 12.793770 11.587150 9.433051 9.816611 2.548369 3.108542 12.832008 11.628742 0.000000 10.271953 9.987377 8.660293 10.362682 7.371602 10.538724 6.096200 11.329323 4.784519 11.760917 3.539755 12.734531 2.205286 13.365951 1.105643 14.458585 10.815883 8.704171 8.809398 9.751933 11.378430 7.474333 7.487817 9.611751 11.207075 6.248768 6.265539 10.846523 12.285674 4.948268 4.942793 12.354919 10.921215 3.815440 3.820011 13.597392 12.307964 9.767194 10.311231 2.531594 2.531122 13.889447 12.629489 1.787315 0.000000 9.488206 9.233718 7.829001 9.853093 6.716632 10.099373 5.305973 11.095340 4.281106 11.592099 2.840927 12.730256 2.197851 13.410553 1.106577 14.631567 9.963701 7.670674 8.002817 9.382634 10.870751 6.831344 7.079326 9.198727 10.641160 5.173080 5.492121 10.755256 12.016139 4.817178 4.469388 12.059231 10.799012 2.609504 3.165722 13.546054 12.436041 9.101062 9.375349 3.108389 2.548224 13.814277 12.726970 1.785464 1.787561 0.000000 11.118126 9.960135 10.264352 8.667475 10.465024 7.359537 11.209568 6.101518 11.693597 4.781115 12.647818 3.540835 13.339904 2.205264 14.419212 1.105710 10.006996 11.268077 9.600791 8.813814 8.765044 11.178907 9.553160 7.436166 7.470158 12.147785 10.678750 6.268456 6.275415 10.884673 12.319283 4.939405 4.935790 13.483054 12.188371 3.820458 3.819750 11.248252 12.004970 12.639463 13.886033 2.530810 2.531098 14.045645 14.987558 15.183047 0.000000 10.292340 9.264341 9.622270 7.854381 9.635140 6.722354 10.462216 5.319557 10.802449 4.283310 11.849665 2.843592 12.432252 2.197888 13.603003 1.106541 9.481546 10.688969 9.108039 7.809961 7.939025 10.232457 8.644394 6.822795 7.077818 11.454336 10.071578 5.202451 5.505809 9.931149 11.318872 4.814544 4.470218 12.729701 11.515431 3.166378 2.616229 10.281120 11.240488 11.686470 12.877590 3.108277 2.547723 13.339169 14.105712 14.399685 1.787503 0.000000 10.263212 9.245365 9.803764 7.863972 10.078881 6.726553 11.036213 5.321881 11.588615 4.284417 12.709923 2.843529 13.452362 2.198110 14.660119 1.106515 9.275533 10.819000 9.276723 8.030874 7.759861 10.669405 9.186723 7.052662 6.851589 11.942255 10.647501 5.500762 5.212097 10.825283 12.088245 4.474147 4.812758 13.498426 12.382456 2.617502 3.164157 10.393732 11.185216 12.804333 13.879428 2.548563 3.108375 14.406816 15.251101 15.375134 1.787376 1.785585 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4641644 0.1266689 0.1027552</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= 208 209 209 209 209 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 13203 NPrTT= 63981 LenC2= 10538 LenP2D= 32004.</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= 226 RedAO= T EigKep= 1.18D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 210 210 210 210 210 MxSgAt= 49 MxSgA2= 49.</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">-644.696724831219</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.863720980599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166996149379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.218876746545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.355155765947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.218347611371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000529135174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.221106532166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002758920795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.221175953954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069421787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.221279372655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103418701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.221279816547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000443891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.221279923432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.221279975104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.221279977415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.221279977598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.221279977618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-645.221279978</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.419667093165e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.651359701558e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.286339707434e+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=335022742.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174588 IEndB=      174588 NGot=   402653184 MDV=    73478871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478871 LenY=    73427354</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=  25651 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">4.59009446e-01 3.96250942e-01 1.55561433e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006078982 0.001795480 0.005157831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004990495 -0.011133938 0.000817031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004683443 -0.000378371 0.002607554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000779362 -0.007603533 0.003414374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002001282 0.001100875 0.003579833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008378 0.001167557 -0.005101971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000977870 -0.000913368 -0.006264386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000819422 -0.000040805 0.006114032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000480875 0.000595052 0.006228284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000785554 -0.000315047 -0.006172362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440424 0.000414404 -0.006118406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000408468 0.000987843 0.005851758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738018 0.000726837 0.000418320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001015241 0.000608472 -0.000391011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004175694 0.003787556 -0.002862045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004335585 0.003801376 0.002212471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002355644 0.004739884 -0.007252717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001975714 -0.002196694 0.000164809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664091 0.001406385 0.000331144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000636190 0.001286252 -0.000535837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001359923 -0.000424301 0.002921736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990740 -0.001495506 -0.000356426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001546222 0.001549258 0.001003685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000739717 0.002069912 -0.000200670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917983 -0.001485071 -0.000092449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001356890 -0.001668798 0.000245797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001355087 0.001359389 0.000055157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367928 0.001633622 -0.000344516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000986500 -0.001499315 0.000356735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001353815 0.001443678 -0.000117719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001366818 -0.001609313 -0.000066549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001250043 -0.001490386 0.000207194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001324239 0.001650803 -0.000097297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001517363 -0.001654802 0.000173021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001454143 0.001651358 0.000066413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001377987 -0.001674278 0.000170572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001450406 0.001699456 -0.000317029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001758052 0.006188175 -0.013683495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007153065 -0.010774916 0.008129799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001460939 0.000292059 0.000099275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149518 -0.001542318 0.000105546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043544 -0.001485527 0.000038491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001443070 0.000473188 -0.000108590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003905787 0.004201187 0.003666520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004485295 0.003900118 -0.003918373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003686806 -0.004318460 0.003953993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004659877 0.004285081 0.003427038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003811104 0.003794231 -0.004317366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003500188 -0.004904741 -0.003199202</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013683495</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003312293</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">-645.227186853752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227346838574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159984822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227616501949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000269663375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227617100925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000598976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227617098742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227617179981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227617180864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227617181035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227617181054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-645.227617181</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.414753248060e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.630895110650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.276437670546e+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=335022742.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174588 IEndB=      174588 NGot=   402653184 MDV=    73478871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478871 LenY=    73427354</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=  25651 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="226">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="226">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="226">-13.961663 -9.917022 -9.885703 -9.884517 -9.884406 -9.884111 -9.883674 -9.883205 -9.882331 -9.881621 -9.881504 -9.881261 -9.880713 -9.878594 -9.877445 -9.876030 -0.793611 -0.724383 -0.722159 -0.701418 -0.693907 -0.665321 -0.649105 -0.617035 -0.594430 -0.562467 -0.543086 -0.516858 -0.510990 -0.508533 -0.506602 -0.485125 -0.431092 -0.423713 -0.419896 -0.404232 -0.399576 -0.387932 -0.379604 -0.371815 -0.369220 -0.365246 -0.355294 -0.353817 -0.345277 -0.333877 -0.323100 -0.320527 -0.317723 -0.309770 -0.302076 -0.297632 -0.289467 -0.286083 -0.281801 -0.277943 -0.275219 -0.273650 -0.270196 -0.269251 -0.267572 -0.267287 -0.256097 -0.252820 -0.167106 0.067731 0.079603 0.088819 0.090467 0.092070 0.095199 0.097302 0.106119 0.114464 0.125230 0.131176 0.134149 0.137743 0.142675 0.145546 0.148946 0.151522 0.157026 0.161124 0.161348 0.163914 0.168486 0.174022 0.177070 0.178965 0.181691 0.184354 0.184763 0.189494 0.195152 0.197622 0.199297 0.202720 0.205418 0.210881 0.211726 0.216469 0.225166 0.229006 0.232908 0.234305 0.243856 0.246398 0.248293 0.251705 0.259278 0.266303 0.273903 0.277835 0.281381 0.281971 0.292246 0.310196 0.310973 0.312105 0.317011 0.320399 0.323215 0.326025 0.331705 0.336066 0.347903 0.358166 0.371773 0.374806 0.378615 0.381478 0.392110 0.405167 0.408411 0.420877 0.432335 0.438541 0.452312 0.454181 0.459339 0.479420 0.487617 0.490945 0.498235 0.504114 0.513764 0.516604 0.522961 0.532863 0.544668 0.548755 0.555277 0.560495 0.585430 0.614648 0.663422 0.679130 0.692284 0.765179 0.792412 0.830380 0.850237 0.852652 0.891425 0.898112 0.923638 0.941965 0.949056 0.961195 0.974723 0.982973 0.989116 0.991740 0.993354 0.996749 1.003752 1.015828 1.029355 1.031560 1.056838 1.071745 1.073584 1.084497 1.086750 1.095306 1.100990 1.111744 1.127139 1.138352 1.153515 1.157635 1.167597 1.169162 1.185326 1.189420 1.192211 1.197906 1.225181 1.235705 1.245895 1.267638 1.301630 1.336552 1.341123 1.400628 1.434699 1.476637 1.536149 1.559754 22.480235 22.507873 22.555315 22.577189 22.596182 22.619102 22.630935 22.653132 22.659997 22.675350 22.679675 22.685464 22.695262 22.696999 22.706514 31.500782</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="226">22.049357 15.960629 15.958942 15.958668 15.957517 15.958940 15.958205 15.958203 15.958104 15.958497 15.957830 15.958101 15.957413 15.957307 15.957735 15.957736 1.699706 1.339043 1.320581 1.390017 1.348914 1.420901 1.390674 1.448035 1.421714 1.456644 1.389099 1.359995 1.294552 1.175686 1.167213 1.320976 1.146583 0.841104 0.856792 0.924454 0.933819 1.107233 0.995138 1.064087 1.049678 1.029238 1.139792 1.101881 1.059290 1.154649 1.149671 1.099737 1.144399 1.325267 1.170306 1.180009 1.151582 1.166273 1.155034 1.190026 1.178981 1.078180 1.055794 1.050866 1.177284 1.088673 1.455977 1.477139 1.671795 1.191307 0.985695 0.972988 0.999517 0.954901 0.944215 1.008590 1.046441 1.107058 1.063950 1.071789 1.080340 1.161054 1.166992 1.122483 1.019448 1.132939 0.903682 1.262693 1.217851 1.218371 1.195564 1.284378 1.025972 1.071738 0.837325 0.960923 1.143048 1.224315 1.151035 1.213591 1.196460 1.157830 1.238038 1.288987 1.233338 1.356293 1.217027 1.310827 1.475492 1.314312 1.527362 1.423842 1.606183 1.425912 1.512631 1.480956 1.398790 1.469472 1.309155 1.341403 1.832894 1.066325 1.316728 1.054965 1.231743 1.341185 1.393853 1.416236 1.773752 1.448430 1.576728 1.706306 1.385309 1.691568 1.688729 1.528615 1.503384 1.907192 1.755033 2.362106 2.024291 2.321244 2.081603 2.174400 2.260384 1.592262 1.814025 2.451446 2.545737 2.558968 2.722123 1.964016 1.872225 2.315077 1.533470 1.477696 2.112804 1.782486 2.100469 1.727310 1.963795 1.826463 1.789539 2.183116 2.082328 2.152215 3.102268 3.070738 2.958730 3.077486 2.929213 3.129751 3.102327 3.087866 3.024957 2.899718 2.841920 2.916050 2.575427 2.862684 3.027506 3.020489 2.989585 2.823691 2.885439 2.652600 2.641466 2.635454 2.580305 2.771341 2.625012 2.590335 2.673552 2.697492 2.538010 2.577849 2.556753 2.551330 2.629820 2.565299 2.562059 2.609535 2.615921 2.705908 2.798536 2.789143 2.749293 2.799760 2.747259 2.866244 2.955029 3.060731 2.847954 2.921594 57.418503 57.417227 57.418603 57.415123 57.413877 57.408579 57.404425 57.395044 57.389955 57.383688 57.379829 57.379932 57.374908 57.375451 57.369331 80.072823</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.414753248060D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2565.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T04:29:25.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.547698 -0.129540 -0.443808 -0.433546 -0.395746 -0.406542 -0.381949 -0.387159 -0.383856 -0.385130 -0.359700 -0.360370 -0.359708 -0.359966 -0.709646 -0.710048 0.210584 0.204013 0.199988 0.193493 0.225395 0.186667 0.209598 0.204015 0.202101 0.194974 0.196842 0.196810 0.198656 0.195196 0.194125 0.195981 0.194483 0.192019 0.192477 0.193001 0.191722 0.257583 0.249140 0.196835 0.196680 0.197053 0.196195 0.213262 0.218268 0.213163 0.217756 0.212869 0.213466</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.88411 -9.88367 -9.88320 -9.88233 -9.88162 -9.88150 -9.88126 -9.88071 -9.87859 -9.87744 -9.87603 -0.79361 -0.72438 -0.72216 -0.70142 -0.69391 -0.66532 -0.64911 -0.61704 -0.59443 -0.56247 -0.54309 -0.51686 -0.51099 -0.50853 -0.50660 -0.48513 -0.43109 -0.42371 -0.41990 -0.40423 -0.39958 -0.38793 -0.37960 -0.37182 -0.36922 -0.36525 -0.35529 -0.35382 -0.34528 -0.33388 -0.32310 -0.32053 -0.31772 -0.30977 -0.30208 -0.29763 -0.28947 -0.28608 -0.28180 -0.27794 -0.27522 -0.27365 -0.27020 -0.26925 -0.26757 -0.26729 -0.25610 -0.25282 -0.16711</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">0.06773 0.07960 0.08882 0.09047 0.09207 0.09520 0.09730 0.10612 0.11446 0.12523 0.13118 0.13415 0.13774 0.14268 0.14555 0.14895 0.15152 0.15703 0.16112 0.16135 0.16391 0.16849 0.17402 0.17707 0.17896 0.18169 0.18435 0.18476 0.18949 0.19515 0.19762 0.19930 0.20272 0.20542 0.21088 0.21173 0.21647 0.22517 0.22901 0.23291 0.23430 0.24386 0.24640 0.24829 0.25171 0.25928 0.26630 0.27390 0.27783 0.28138 0.28197 0.29225 0.31020 0.31097 0.31210 0.31701 0.32040 0.32321 0.32603 0.33171 0.33607 0.34790 0.35817 0.37177 0.37481 0.37861 0.38148 0.39211 0.40517 0.40841 0.42088 0.43233 0.43854 0.45231 0.45418 0.45934 0.47942 0.48762 0.49094 0.49824 0.50411 0.51376 0.51660 0.52296 0.53286 0.54467 0.54875 0.55528 0.56050 0.58543 0.61465 0.66342 0.67913 0.69228 0.76518 0.79241 0.83038 0.85024 0.85265 0.89143 0.89811 0.92364 0.94196 0.94906 0.96119 0.97472 0.98297 0.98912 0.99174 0.99335 0.99675 1.00375 1.01583 1.02936 1.03156 1.05684 1.07174 1.07358 1.08450 1.08675 1.09531 1.10099 1.11174 1.12714 1.13835 1.15351 1.15764 1.16760 1.16916 1.18533 1.18942 1.19221 1.19791 1.22518 1.23570 1.24590 1.26764 1.30163 1.33655 1.34112 1.40063 1.43470 1.47664 1.53615 1.55975 22.48024 22.50787 22.55532 22.57719 22.59618 22.61910 22.63094 22.65313 22.66000 22.67535 22.67968 22.68546 22.69526 22.69700 22.70651 31.50078</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="226">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="226">1.15935 0.83109 0.83613 0.77721 1.09584 1.02105 0.94738 0.39391 0.31543 0.18604 1.17442 0.81409 0.72831 0.58403 0.86244 0.83866 0.86180 0.05292 0.10879 0.11174 1.17433 0.81416 0.72337 0.63368 0.88499 0.88589 0.87732 0.12820 0.12644 0.16674 1.17430 0.81418 0.72362 0.62737 0.88493 0.89472 0.87784 0.13358 0.12141 0.16512 1.17429 0.81422 0.72252 0.61654 0.88272 0.88998 0.88182 0.12955 0.14066 0.13823 1.17430 0.81421 0.72284 0.62169 0.88001 0.89150 0.88273 0.11118 0.14164 0.15109 1.17431 0.81420 0.72317 0.62385 0.88079 0.89037 0.87885 0.10742 0.13249 0.14541 1.17431 0.81420 0.72296 0.62373 0.87958 0.88959 0.88187 0.11309 0.13547 0.14938 1.17431 0.81422 0.72379 0.61794 0.88139 0.89076 0.87893 0.11098 0.13724 0.14676 1.17431 0.81421 0.72379 0.61777 0.88053 0.88826 0.88211 0.10592 0.13262 0.15294 1.17432 0.81424 0.72506 0.61080 0.88037 0.89028 0.87841 0.10596 0.13076 0.14059 1.17432 0.81424 0.72495 0.61147 0.87997 0.88785 0.88138 0.10702 0.12664 0.14641 1.17431 0.81428 0.72446 0.60723 0.87758 0.88980 0.88123 0.10270 0.13836 0.14771 1.17431 0.81428 0.72451 0.60679 0.87710 0.88721 0.88412 0.10061 0.13703 0.15040 1.17427 0.81436 0.72504 0.68400 0.88876 0.90569 0.90396 0.18024 0.21215 0.20746 1.17427 0.81436 0.72498 0.68415 0.88756 0.90875 0.90204 0.17826 0.21798 0.20444 0.51905 0.26876 0.51388 0.29868 0.51465 0.28236 0.51463 0.29373 0.51187 0.26852 0.51366 0.30867 0.51514 0.27575 0.51556 0.28397 0.51363 0.29280 0.51365 0.29921 0.51362 0.29437 0.51367 0.29471 0.51370 0.29185 0.51358 0.29611 0.51366 0.29849 0.51370 0.29653 0.51367 0.29852 0.51353 0.29950 0.51357 0.29826 0.51351 0.29763 0.51358 0.29889 0.50343 0.23861 0.50415 0.23877 0.51417 0.29063 0.51420 0.29115 0.51421 0.29077 0.51422 0.29151 0.51095 0.27926 0.51141 0.27342 0.51094 0.27955 0.51143 0.27388 0.51097 0.27948 0.51094 0.27905</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.563443 -0.137187 -0.415125 -0.417074 -0.390527 -0.391185 -0.370869 -0.384164 -0.376314 -0.372471 -0.350772 -0.354249 -0.357665 -0.356354 -0.695911 -0.696784 0.212190 0.187440 0.202989 0.191638 0.219608 0.177670 0.209108 0.200474 0.193571 0.187140 0.192013 0.191628 0.194452 0.190309 0.187856 0.189763 0.187814 0.186975 0.188169 0.188859 0.187534 0.257960 0.257082 0.195202 0.194649 0.195029 0.194265 0.209785 0.215169 0.209509 0.214690 0.209546 0.210007</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">4.07812857e-01 2.77891220e-01 1.36090217e-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">1.0366 0.7063 0.3459</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3012</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.2381 -111.3120 -105.6488</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.0397 -2.0914 -2.6879</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1615 -3.9123 1.7508 -5.0397 -2.0914 -2.6879</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.5128 8.2432 -2.2097 24.0157 -33.9733 0.2670 1.2981 -9.4116 15.4850 3.1087</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11481.9513 -3106.9258 -387.1886 -26.6297 -100.1769 -140.1324 -76.5537 -46.2145 8.8243 -2376.1888 -1963.1330 -548.7822 4.9242 -36.5638 -14.9126</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">-645.2276172</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.248E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.248E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6070458,-2.9087303,1.3016844,-3.7469013,-1.5549056,-1.9984052</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H33N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4078129 0.2778912 0.1360902</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="0.57991869"
                        y3="-3.94968583"
                        z3="-0.63864101">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008270 0.000031245 0.000017153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009919 -0.000021954 0.000005103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004954 0.000020827 -0.000009526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018406 -0.000001098 -0.000004072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006738 -0.000010112 0.000014382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007901 -0.000007248 0.000009161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007279 -0.000002042 -0.000010556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010850 0.000004821 0.000001685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001778 0.000005074 -0.000002149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012430 -0.000010421 0.000004005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001677 0.000001377 -0.000008971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006421 0.000013551 -0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004908 0.000010529 0.000004900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008408 -0.000012870 -0.000003879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008161 -0.000010021 -0.000016341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001140 0.000002925 -0.000009813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008040 0.000005772 0.000014381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007339 -0.000002339 0.000006064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002603 -0.000006577 0.000011715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000199 -0.000009208 0.000005198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008431 -0.000000932 0.000006474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004573 -0.000006477 -0.000004042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007438 -0.000003618 0.000002100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004680 0.000003948 -0.000014941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003222 0.000003415 0.000008449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004141 0.000001887 0.000002103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001685 0.000008004 0.000002189</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000659 -0.000005684 -0.000000044</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000000641 0.000004641 -0.000003677</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000058 -0.000002142 -0.000003478</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000000817 -0.000005698 -0.000003302</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000000311 -0.000004269 0.000001539</array>
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                        id="a40"
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                        id="a43"
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                        id="a47"
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                        id="a48"
                        x3="-6.64875108"
                        y3="3.35155386"
                        z3="-1.2473213"/>
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                        id="a49"
                        x3="-7.72693307"
                        y3="2.07767257"
                        z3="-0.61244877"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H33N/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h15H,3-14,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232907</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H33N)]</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">
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                        z3="0.26212"/>
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                        x3="1.06977"
                        y3="-1.97415"
                        z3="0.90893"/>
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                        x3="-1.10648"
                        y3="-2.16515"
                        z3="-0.51217"/>
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                        x3="1.83485"
                        y3="-1.06416"
                        z3="-0.07864"/>
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                        x3="-3.07981"
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                        x3="3.76886"
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                        z3="-0.3557"/>
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                        id="a10"
                        x3="-3.85046"
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                        z3="0.37935"/>
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                        id="a11"
                        x3="4.92833"
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                        z3="0.33988"/>
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                        id="a12"
                        x3="-5.04163"
                        y3="1.17137"
                        z3="-0.38131"/>
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                        id="a13"
                        x3="5.72341"
                        y3="2.31052"
                        z3="-0.6096"/>
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                        id="a14"
                        x3="-5.80609"
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                        z3="0.44518"/>
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                        id="a15"
                        x3="6.8841"
                        y3="3.04345"
                        z3="0.09759"/>
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                        id="a16"
                        x3="-6.99331"
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                        id="a17"
                        x3="-0.48764"
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                        id="a18"
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                        id="a20"
                        x3="-0.66652"
                        y3="-1.66684"
                        z3="-1.40242"/>
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                        id="a21"
                        x3="-1.80623"
                        y3="-2.93004"
                        z3="-0.90141"/>
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                        id="a22"
                        x3="2.25488"
                        y3="-1.67935"
                        z3="-0.90301"/>
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                        id="a23"
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                        y3="-0.34398"
                        z3="-0.54918"/>
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                        id="a24"
                        x3="-1.21021"
                        y3="-0.30796"
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                        x3="-2.25919"
                        y3="-1.60654"
                        z3="1.2516"/>
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                        id="a26"
                        x3="3.68566"
                        y3="-1.01281"
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                        x3="2.57198"
                        y3="0.31781"
                        z3="1.43804"/>
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                        x3="-3.77597"
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                        id="a30"
                        x3="3.07371"
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                        z3="-0.80828"/>
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                        id="a31"
                        x3="4.17307"
                        y3="0.03456"
                        z3="-1.19663"/>
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                        id="a32"
                        x3="-4.21901"
                        y3="0.08104"
                        z3="1.31782"/>
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                        x3="-3.15025"
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                        z3="0.68713"/>
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                        id="a34"
                        x3="5.62151"
                        y3="0.64544"
                        z3="0.79302"/>
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                        id="a35"
                        x3="4.52454"
                        y3="1.98644"
                        z3="1.18149"/>
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                        x3="-5.74551"
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                        z3="-0.68684"/>
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                        id="a37"
                        x3="-4.67484"
                        y3="1.63605"
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                        id="a38"
                        x3="0.9610"
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                        id="a39"
                        x3="1.26951"
                        y3="-4.55426"
                        z3="-0.17598"/>
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                        id="a40"
                        x3="5.03238"
                        y3="3.05389"
                        z3="-1.05724"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.12215"
                        y3="1.71017"
                        z3="-1.4529"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.17267"
                        y3="1.76534"
                        z3="1.38301"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.10132"
                        y3="3.03104"
                        z3="0.75108"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.50832"
                        y3="3.6742"
                        z3="0.92544"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.4379"
                        y3="3.69752"
                        z3="-0.60094"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.60391"
                        y3="2.32156"
                        z3="0.52802"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.52283"
                        y3="3.60638"
                        z3="0.29093"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.64875"
                        y3="3.35155"
                        z3="-1.24732"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.72693"
                        y3="2.07767"
                        z3="-0.61245"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
               </bondArray>
               <formula concise="C15H33N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</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/C15H33N/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h15H,3-14,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/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-16284.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=000232907-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232907</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="49">2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000053 0.000016 0.082535 0.022292</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.605678e-07</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">1067.7545105888</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">226</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.579919"
                                 y3="-3.949686"
                                 z3="-0.638641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.004254"
                                 y3="-2.916388"
                                 z3="0.262124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.069766"
                                 y3="-1.974154"
                                 z3="0.908927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.106479"
                                 y3="-2.165155"
                                 z3="-0.512172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.834854"
                                 y3="-1.064164"
                                 z3="-0.078642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.886607"
                                 y3="-1.125936"
                                 z3="0.32243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.984166"
                                 y3="-0.287213"
                                 z3="0.603149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.079808"
                                 y3="-0.510425"
                                 z3="-0.443924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.768857"
                                 y3="0.636534"
                                 z3="-0.355696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.850464"
                                 y3="0.546152"
                                 z3="0.37935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.928331"
                                 y3="1.385204"
                                 z3="0.339878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.041631"
                                 y3="1.171371"
                                 z3="-0.381307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.723414"
                                 y3="2.310523"
                                 z3="-0.6096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.806085"
                                 y3="2.23081"
                                 z3="0.445179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.884097"
                                 y3="3.043448"
                                 z3="0.097587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.993309"
                                 y3="2.853205"
                                 z3="-0.321383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.48764"
                                 y3="-3.464905"
                                 z3="1.092834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.802655"
                                 y3="-2.611768"
                                 z3="1.448338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.58446"
                                 y3="-1.34437"
                                 z3="1.682752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.666515"
                                 y3="-1.666841"
                                 z3="-1.402419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.806228"
                                 y3="-2.930041"
                                 z3="-0.901405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.254878"
                                 y3="-1.679351"
                                 z3="-0.903012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.134641"
                                 y3="-0.343977"
                                 z3="-0.549183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.210205"
                                 y3="-0.307957"
                                 z3="0.644959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.259194"
                                 y3="-1.606541"
                                 z3="1.251598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.685659"
                                 y3="-1.012813"
                                 z3="1.066564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.571983"
                                 y3="0.317811"
                                 z3="1.438036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.711805"
                                 y3="-0.046598"
                                 z3="-1.383388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.775969"
                                 y3="-1.31894"
                                 z3="-0.749787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.073715"
                                 y3="1.374528"
                                 z3="-0.808283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.173071"
                                 y3="0.034559"
                                 z3="-1.19663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.21901"
                                 y3="0.081041"
                                 z3="1.317818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.150249"
                                 y3="1.351249"
                                 z3="0.687132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.621508"
                                 y3="0.645441"
                                 z3="0.793019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.524543"
                                 y3="1.98644"
                                 z3="1.181489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.745513"
                                 y3="0.368943"
                                 z3="-0.68684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.674839"
                                 y3="1.636053"
                                 z3="-1.32067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.961004"
                                 y3="-3.556773"
                                 z3="-1.508237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.26951"
                                 y3="-4.554262"
                                 z3="-0.175978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.032381"
                                 y3="3.053888"
                                 z3="-1.057239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.12215"
                                 y3="1.710169"
                                 z3="-1.452899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.172665"
                                 y3="1.765343"
                                 z3="1.383014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.101316"
                                 y3="3.031044"
                                 z3="0.751081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.508318"
                                 y3="3.674202"
                                 z3="0.925437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.437896"
                                 y3="3.69752"
                                 z3="-0.600944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="7.603905"
                                 y3="2.321564"
                                 z3="0.528021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.522825"
                                 y3="3.606383"
                                 z3="0.290933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.648751"
                                 y3="3.351554"
                                 z3="-1.247321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.726933"
                                 y3="2.077673"
                                 z3="-0.612449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C15H33N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H33N/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h15H,3-14,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.155352 2.808271 11.156377 2.178272 12.074122 1.109313 13.181992 2.182171 7.730408 9.097752 7.444387 7.060893 6.806686 9.386976 7.847250 5.428564 5.167410 10.247187 8.863817 4.786822 4.450370 9.510524 10.802057 2.580289 3.129013 11.861905 10.701390 2.533118 3.093559 9.358071 9.887054 11.539854 12.617762 0.000000 9.107049 7.853526 7.947275 6.674954 8.097507 5.272436 8.741152 4.249298 9.254113 2.806689 10.172104 2.178130 10.933681 1.109347 12.003222 2.182073 7.974971 8.943842 7.234660 6.809930 7.008769 8.890300 7.208926 5.128444 5.462176 9.677977 8.167806 4.442702 4.788686 8.485682 9.939153 3.130842 2.575357 10.985072 9.691935 3.093443 2.533779 9.233395 9.949057 10.293802 11.513836 1.774578 0.000000 9.783451 9.283249 7.841049 9.703089 6.730643 9.689154 5.311904 10.550754 4.286418 10.834541 2.842314 11.890041 2.198189 12.408003 1.106524 13.583907 9.996914 7.869569 7.800749 9.242504 10.774277 7.077818 6.869983 8.689756 10.240210 5.473155 5.198351 10.207139 11.554410 4.482274 4.817006 11.319909 9.936841 3.158696 2.617149 12.793770 11.587150 9.433052 9.816611 2.548369 3.108542 12.832009 11.628743 0.000000 10.271954 9.987377 8.660293 10.362682 7.371602 10.538724 6.096199 11.329323 4.784520 11.760917 3.539755 12.734530 2.205285 13.365951 1.105644 14.458586 10.815884 8.704172 8.809399 9.751934 11.378430 7.474334 7.487817 9.611752 11.207075 6.248768 6.265539 10.846523 12.285674 4.948268 4.942793 12.354919 10.921215 3.815440 3.820012 13.597392 12.307965 9.767194 10.311231 2.531594 2.531122 13.889448 12.629489 1.787316 0.000000 9.488206 9.233717 7.829001 9.853093 6.716632 10.099373 5.305973 11.095340 4.281107 11.592099 2.840927 12.730255 2.197851 13.410553 1.106577 14.631568 9.963701 7.670675 8.002817 9.382634 10.870751 6.831344 7.079326 9.198728 10.641160 5.173079 5.492121 10.755257 12.016139 4.817178 4.469389 12.059231 10.799012 2.609504 3.165722 13.546054 12.436042 9.101062 9.375348 3.108389 2.548224 13.814278 12.726970 1.785464 1.787561 0.000000 11.118127 9.960135 10.264352 8.667475 10.465025 7.359537 11.209569 6.101518 11.693597 4.781116 12.647819 3.540835 13.339905 2.205264 14.419212 1.105710 10.006997 11.268077 9.600791 8.813814 8.765044 11.178907 9.553160 7.436166 7.470158 12.147785 10.678750 6.268456 6.275415 10.884673 12.319284 4.939405 4.935790 13.483054 12.188371 3.820458 3.819750 11.248252 12.004969 12.639463 13.886033 2.530810 2.531098 14.045646 14.987559 15.183047 0.000000 10.292340 9.264340 9.622270 7.854381 9.635140 6.722355 10.462216 5.319557 10.802448 4.283311 11.849665 2.843592 12.432252 2.197887 13.603003 1.106541 9.481547 10.688969 9.108039 7.809961 7.939025 10.232456 8.644393 6.822795 7.077818 11.454335 10.071578 5.202451 5.505809 9.931150 11.318872 4.814544 4.470218 12.729701 11.515431 3.166377 2.616229 10.281120 11.240488 11.686470 12.877590 3.108277 2.547723 13.339170 14.105712 14.399685 1.787503 0.000000 10.263213 9.245365 9.803765 7.863972 10.078882 6.726553 11.036213 5.321881 11.588615 4.284418 12.709923 2.843529 13.452363 2.198109 14.660118 1.106514 9.275534 10.818999 9.276722 8.030874 7.759861 10.669405 9.186723 7.052663 6.851589 11.942255 10.647501 5.500762 5.212097 10.825283 12.088245 4.474147 4.812758 13.498426 12.382455 2.617502 3.164156 10.393732 11.185216 12.804332 13.879428 2.548563 3.108375 14.406817 15.251101 15.375134 1.787376 1.785584 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H33N</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="-0.551061"
                                 y3="4.004204"
                                 z3="-0.63753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.014967"
                                 y3="2.968633"
                                 z3="0.266725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.058238"
                                 y3="2.030767"
                                 z3="0.907126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.12729"
                                 y3="2.212854"
                                 z3="-0.500835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.821045"
                                 y3="1.12383"
                                 z3="-0.085005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.898151"
                                 y3="1.170529"
                                 z3="0.338491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.977588"
                                 y3="0.351588"
                                 z3="0.589873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.093443"
                                 y3="0.550137"
                                 z3="-0.420635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.760226"
                                 y3="-0.569026"
                                 z3="-0.373653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.85483"
                                 y3="-0.509508"
                                 z3="0.407307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.926899"
                                 y3="-1.312945"
                                 z3="0.314946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.048014"
                                 y3="-1.139599"
                                 z3="-0.346134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.719992"
                                 y3="-2.235087"
                                 z3="-0.639276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.803168"
                                 y3="-2.202081"
                                 z3="0.484983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.88788"
                                 y3="-2.963256"
                                 z3="0.060927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.992457"
                                 y3="-2.829333"
                                 z3="-0.274387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.504066"
                                 y3="3.515199"
                                 z3="1.100366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.791773"
                                 y3="2.671381"
                                 z3="1.442087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.580165"
                                 y3="1.399066"
                                 z3="1.683885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.690683"
                                 y3="1.716276"
                                 z3="-1.3937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.83247"
                                 y3="2.974872"
                                 z3="-0.885869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.233593"
                                 y3="1.740666"
                                 z3="-0.911913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.120936"
                                 y3="0.40078"
                                 z3="-0.551291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.216504"
                                 y3="0.35532"
                                 z3="0.656965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.267077"
                                 y3="1.649674"
                                 z3="1.269871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.678912"
                                 y3="1.080055"
                                 z3="1.049025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.572903"
                                 y3="-0.255054"
                                 z3="1.42725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.729231"
                                 y3="0.087751"
                                 z3="-1.362284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.794709"
                                 y3="1.355803"
                                 z3="-0.722324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.065368"
                                 y3="-1.30986"
                                 z3="-0.822015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.156918"
                                 y3="0.034534"
                                 z3="-1.217029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.219596"
                                 y3="-0.04584"
                                 z3="1.347963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.149512"
                                 y3="-1.31174"
                                 z3="0.710891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.619789"
                                 y3="-0.570349"
                                 z3="0.763874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.530634"
                                 y3="-1.915764"
                                 z3="1.158996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.756975"
                                 y3="-0.340051"
                                 z3="-0.647446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.685009"
                                 y3="-1.602846"
                                 z3="-1.287674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.928488"
                                 y3="3.612788"
                                 z3="-1.509394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.24097"
                                 y3="4.6116"
                                 z3="-0.179054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.029294"
                                 y3="-2.981276"
                                 z3="-1.082715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.111199"
                                 y3="-1.633171"
                                 z3="-1.484984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.165973"
                                 y3="-1.738049"
                                 z3="1.424994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.093327"
                                 y3="-2.999432"
                                 z3="0.786659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.51966"
                                 y3="-3.59548"
                                 z3="0.89105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.440108"
                                 y3="-3.615118"
                                 z3="-0.640906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.607336"
                                 y3="-2.238432"
                                 z3="0.486989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.515212"
                                 y3="-3.584616"
                                 z3="0.341136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.651467"
                                 y3="-3.326335"
                                 z3="-1.202368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.730962"
                                 y3="-2.0568"
                                 z3="-0.561052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a1 a39" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a48" order="S"/>
                           <bond atomRefs2="a16 a49" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C15H33N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.16719999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H33N/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h15H,3-14,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4641644 0.1266689 0.1027552</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= 13203 NPrTT= 63981 LenC2= 10538 LenP2D= 32004.</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= 226 RedAO= T EigKep= 1.18D-03 NBF= 226</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226</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= 210 210 210 210 210 MxSgAt= 49 MxSgA2= 49.</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">-644.725458559894</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.885501831736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160043271842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.225026216386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339524384649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.224504187852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000522028534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227282309792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002778121941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227362363301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080053508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227615081709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252718408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227615632618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000550908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227615734130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227615803109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227615804810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227615805010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227615805025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-645.227615805</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.414753338429e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.630895136711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.276437676474e+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=335023130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      174976 IEndB=      174976 NGot=   402653184 MDV=    73478483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    73478483 LenY=    73426966</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=  25651 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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 402652464 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=334862279.</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= 25651 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.36D+02 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.52D+01 5.49D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 3.78D-02 1.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">142 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.54D-06 1.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.10D-10 6.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.26D-15 4.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 634 with 150 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 171.88 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">196.511 -1.866 172.441 -0.812 -0.572 146.695</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">253.806 -2.463 256.160 1.784 -0.348 251.885</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">PT2725.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T04:41:04.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-13.96166 -9.91702 -9.88570 -9.88452 -9.88441 -9.88411 -9.88367 -9.88321 -9.88233 -9.88162 -9.88150 -9.88126 -9.88071 -9.87859 -9.87744 -9.87603 -0.79361 -0.72438 -0.72216 -0.70142 -0.69391 -0.66532 -0.64911 -0.61704 -0.59443 -0.56247 -0.54309 -0.51686 -0.51099 -0.50853 -0.50660 -0.48513 -0.43109 -0.42371 -0.41990 -0.40423 -0.39958 -0.38793 -0.37960 -0.37181 -0.36922 -0.36525 -0.35529 -0.35382 -0.34528 -0.33388 -0.32310 -0.32053 -0.31772 -0.30977 -0.30208 -0.29763 -0.28947 -0.28608 -0.28180 -0.27794 -0.27522 -0.27365 -0.27020 -0.26925 -0.26757 -0.26729 -0.25610 -0.25282 -0.16710</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">0.06773 0.07960 0.08882 0.09047 0.09207 0.09520 0.09730 0.10612 0.11446 0.12523 0.13118 0.13415 0.13774 0.14268 0.14555 0.14895 0.15152 0.15703 0.16112 0.16135 0.16391 0.16849 0.17402 0.17707 0.17896 0.18169 0.18435 0.18476 0.18950 0.19515 0.19762 0.19930 0.20272 0.20542 0.21088 0.21173 0.21647 0.22517 0.22901 0.23291 0.23430 0.24386 0.24640 0.24829 0.25170 0.25928 0.26630 0.27390 0.27783 0.28138 0.28197 0.29225 0.31020 0.31097 0.31210 0.31701 0.32040 0.32322 0.32602 0.33171 0.33607 0.34790 0.35817 0.37177 0.37481 0.37861 0.38148 0.39211 0.40517 0.40841 0.42088 0.43234 0.43854 0.45231 0.45418 0.45934 0.47942 0.48762 0.49094 0.49823 0.50411 0.51376 0.51660 0.52296 0.53286 0.54467 0.54876 0.55528 0.56050 0.58543 0.61465 0.66342 0.67913 0.69229 0.76518 0.79241 0.83038 0.85024 0.85265 0.89143 0.89811 0.92364 0.94197 0.94906 0.96120 0.97472 0.98297 0.98912 0.99174 0.99335 0.99675 1.00375 1.01583 1.02936 1.03156 1.05684 1.07174 1.07358 1.08450 1.08675 1.09531 1.10099 1.11174 1.12714 1.13835 1.15351 1.15764 1.16760 1.16916 1.18533 1.18942 1.19221 1.19791 1.22518 1.23570 1.24590 1.26764 1.30163 1.33655 1.34112 1.40063 1.43470 1.47664 1.53615 1.55975 22.48023 22.50787 22.55532 22.57719 22.59618 22.61910 22.63093 22.65313 22.66000 22.67535 22.67968 22.68546 22.69526 22.69700 22.70651 31.50078</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.563432 -0.137191 -0.415097 -0.417072 -0.390560 -0.391176 -0.370867 -0.384163 -0.376312 -0.372474 -0.350771 -0.354250 -0.357663 -0.356370 -0.695909 -0.696764 0.212183 0.187444 0.202978 0.191637 0.219610 0.177674 0.209112 0.200467 0.193569 0.187142 0.192013 0.191629 0.194452 0.190309 0.187855 0.189765 0.187814 0.186975 0.188167 0.188859 0.187536 0.257956 0.257079 0.195201 0.194648 0.195034 0.194268 0.209785 0.215170 0.209508 0.214686 0.209542 0.210003</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>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.048397 0.074992 -0.024676 -0.005824 -0.003774 0.002861 0.008288 0.001918 0.001852 0.005106 0.024371 0.022144 0.032186 0.032932 -0.061447 -0.062532</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">-4.09765819e-01 -2.76238791e-01 1.33645654e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.96511082e+02 -1.86559906e+00 1.72441297e+02 -8.12193252e-01 -5.71788635e-01 1.46694721e+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">-13.6300 -0.0006 0.0009 0.0011 4.7376 11.4232 16.2072 26.5203 38.8599</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">11.1109 23.7424 38.7147 47.4852 53.5711 62.8750 72.9049 91.5201 99.9186 111.8198 122.3657 139.4075 143.7377 157.0188 162.5985 177.3246 216.3715 221.9311 227.1280 236.3565 264.9633 291.8294 297.9300 378.8198 387.3390 418.2995 451.5640 466.3959 499.0754 572.2729 656.2198 719.2886 721.2452 729.4824 730.3621 757.0352 762.7743 806.1332 824.6328 836.9550 887.0054 887.9963 900.9853 915.5107 971.6879 980.0219 991.3955 1001.6725 1018.1354 1019.0697 1028.5580 1037.1070 1048.2903 1058.5217 1070.9666 1077.3431 1084.6859 1086.0210 1105.5177 1109.8762 1131.8962 1154.9993 1181.0688 1188.1204 1196.4310 1216.9674 1228.9120 1235.6499 1239.1119 1260.5349 1270.0113 1273.7894 1276.4544 1282.1305 1283.5593 1291.2561 1292.7684 1294.6654 1296.9282 1305.9734 1310.5838 1325.7804 1340.1938 1348.0337 1352.2915 1355.2155 1356.8561 1365.2714 1376.5179 1386.2725 1388.2741 1459.5764 1460.3928 1460.9804 1462.0814 1464.1429 1465.8138 1469.2194 1470.5457 1474.8237 1476.2105 1477.6764 1478.3333 1483.0875 1485.1582 1488.0027 1489.3276 1634.5435 2946.3126 2947.5402 2948.9337 2949.8584 2950.1772 2952.7464 2953.4003 2957.0067 2959.7994 2961.7677 2967.1036 2968.0665 2970.9789 2971.1334 2974.3917 2982.8615 2982.9198 2990.0134 2991.4147 2999.6959 3003.1187 3012.0006 3018.8168 3026.1673 3032.8069 3038.7059 3043.2452 3067.5634 3067.8698 3069.3999 3070.1630 3423.4690 3550.2215</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">3.0815 1.7047 2.8990 1.6967 3.3926 3.1071 3.3110 2.0247 1.8383 1.9702 2.3913 2.1274 2.0339 3.0460 2.3300 2.2030 2.9156 1.2171 3.3270 1.1049 1.3392 2.2075 3.0546 2.4687 2.9266 2.9183 2.9290 2.7564 2.9131 1.9015 1.5732 1.0634 1.0634 1.0934 1.1062 1.2131 1.1730 1.7226 1.3826 1.5155 1.8705 1.8875 1.3086 1.2737 2.3414 1.5061 1.3556 3.5115 3.2387 2.5069 1.8895 1.7750 1.6335 2.5686 2.4823 2.1486 2.3712 2.0932 1.8414 2.0644 2.3789 2.1815 1.7839 1.6922 1.5616 1.3779 1.3543 1.3762 1.3447 1.3114 1.2719 1.2289 1.2887 1.0359 1.0390 1.1569 1.1453 1.0874 1.0931 1.3335 1.3524 1.3345 1.4373 1.4937 1.6783 1.6254 1.6213 1.4398 1.5645 1.2168 1.2175 1.0746 1.0724 1.0749 1.0706 1.0715 1.0726 1.0803 1.0750 1.0453 1.0766 1.0716 1.0485 1.0848 1.0862 1.0899 1.0946 1.0936 1.0625 1.0600 1.0588 1.0599 1.0588 1.0602 1.0601 1.0622 1.0597 1.0624 1.0590 1.0587 1.0364 1.0368 1.0792 1.0957 1.0960 1.0966 1.0981 1.0992 1.1007 1.1024 1.1023 1.1039 1.1028 1.1043 1.1026 1.1007 1.1007 1.0993 1.0993 1.0443 1.0964</array>
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               <property>
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                        x3="-3.079808"
                        y3="-0.510425"
                        z3="-0.443924"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.768857"
                        y3="0.636534"
                        z3="-0.355696"/>
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                        id="a10"
                        x3="-3.850464"
                        y3="0.546152"
                        z3="0.37935"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.928331"
                        y3="1.385204"
                        z3="0.339878"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.041631"
                        y3="1.171371"
                        z3="-0.381307"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.723414"
                        y3="2.310523"
                        z3="-0.6096"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.806085"
                        y3="2.23081"
                        z3="0.445179"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.884097"
                        y3="3.043448"
                        z3="0.097587"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.993309"
                        y3="2.853205"
                        z3="-0.321383"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.48764"
                        y3="-3.464905"
                        z3="1.092834"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.802655"
                        y3="-2.611768"
                        z3="1.448338"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.58446"
                        y3="-1.34437"
                        z3="1.682752"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.666515"
                        y3="-1.666841"
                        z3="-1.402419"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.806228"
                        y3="-2.930041"
                        z3="-0.901405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.254878"
                        y3="-1.679351"
                        z3="-0.903012"/>
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                        id="a23"
                        x3="1.134641"
                        y3="-0.343977"
                        z3="-0.549183"/>
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                        id="a24"
                        x3="-1.210205"
                        y3="-0.307957"
                        z3="0.644959"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.259194"
                        y3="-1.606541"
                        z3="1.251598"/>
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                        id="a26"
                        x3="3.685659"
                        y3="-1.012813"
                        z3="1.066564"/>
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                        id="a27"
                        x3="2.571983"
                        y3="0.317811"
                        z3="1.438036"/>
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                        id="a28"
                        x3="-2.711805"
                        y3="-0.046598"
                        z3="-1.383388"/>
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                        id="a29"
                        x3="-3.775969"
                        y3="-1.31894"
                        z3="-0.749787"/>
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                        id="a30"
                        x3="3.073715"
                        y3="1.374528"
                        z3="-0.808283"/>
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                        id="a31"
                        x3="4.173071"
                        y3="0.034559"
                        z3="-1.19663"/>
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                        id="a32"
                        x3="-4.21901"
                        y3="0.081041"
                        z3="1.317818"/>
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                        id="a33"
                        x3="-3.150249"
                        y3="1.351249"
                        z3="0.687132"/>
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                        id="a34"
                        x3="5.621508"
                        y3="0.645441"
                        z3="0.793019"/>
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                        id="a35"
                        x3="4.524543"
                        y3="1.98644"
                        z3="1.181489"/>
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                        id="a36"
                        x3="-5.745513"
                        y3="0.368943"
                        z3="-0.68684"/>
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                        id="a37"
                        x3="-4.674839"
                        y3="1.636053"
                        z3="-1.32067"/>
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                        id="a38"
                        x3="0.961004"
                        y3="-3.556773"
                        z3="-1.508237"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.26951"
                        y3="-4.554262"
                        z3="-0.175978"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.032381"
                        y3="3.053888"
                        z3="-1.057239"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.12215"
                        y3="1.710169"
                        z3="-1.452899"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.172665"
                        y3="1.765343"
                        z3="1.383014"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.101316"
                        y3="3.031044"
                        z3="0.751081"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.508318"
                        y3="3.674202"
                        z3="0.925437"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.437896"
                        y3="3.69752"
                        z3="-0.600944"/>
                  <atom elementType="H"
                        id="a46"
                        x3="7.603905"
                        y3="2.321564"
                        z3="0.528021"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.522825"
                        y3="3.606383"
                        z3="0.290933"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.648751"
                        y3="3.351554"
                        z3="-1.247321"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.726933"
                        y3="2.077673"
                        z3="-0.612449"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.16719999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H33N/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h15H,3-14,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:49NCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
