<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.2699"
                        y3="1.0258"
                        z3="0.3908"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.3273"
                        y3="-0.2809"
                        z3="-1.6133"/>
                  <atom elementType="C" id="a3" x3="0.9254" y3="0.1931" z3="1.1527"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.4185"
                        y3="0.9256"
                        z3="1.0046"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8010"
                        y3="1.0574"
                        z3="1.7759"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4778"
                        y3="0.3047"
                        z3="1.9054"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.5081"
                        y3="-0.3591"
                        z3="-0.0397"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.4807"
                        y3="1.8449"
                        z3="0.2391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.9523"
                        y3="-0.4136"
                        z3="-1.5022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.9567"
                        y3="1.8626"
                        z3="-1.2143"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.1860"
                        y3="0.4501"
                        z3="-1.7398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7899"
                        y3="-1.2816"
                        z3="0.8141"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0766"
                        y3="0.9846"
                        z3="0.5175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.7600"
                        y3="-1.7468"
                        z3="-0.5085"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7024"
                        y3="0.7345"
                        z3="-0.7335"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.9654"
                        y3="-0.7908"
                        z3="-1.6442"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.6310"
                        y3="-2.2118"
                        z3="1.8587"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.5396"
                        y3="2.0676"
                        z3="1.3142"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.5895"
                        y3="-3.1167"
                        z3="-0.7662"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.7825"
                        y3="1.5872"
                        z3="-1.0872"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.2442"
                        y3="-0.7640"
                        z3="-2.6419"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.4600"
                        y3="-3.5709"
                        z3="1.5943"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.5956"
                        y3="2.8829"
                        z3="0.9241"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.4389"
                        y3="-4.0236"
                        z3="0.2806"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.2224"
                        y3="2.6386"
                        z3="-0.2810"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.1662"
                        y3="0.2038"
                        z3="2.2280"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3009"
                        y3="1.9825"
                        z3="1.2784"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.7430"
                        y3="0.9248"
                        z3="-0.0390"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5400"
                        y3="0.6201"
                        z3="2.4595"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.6451"
                        y3="2.0962"
                        z3="2.0937"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.6237"
                        y3="-0.7641"
                        z3="1.7421"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.1484"
                        y3="0.3950"
                        z3="2.9494"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.2622"
                        y3="-0.8440"
                        z3="0.5940"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.6005"
                        y3="-0.9671"
                        z3="0.0033"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.2705"
                        y3="2.8782"
                        z3="0.5407"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.2869"
                        y3="1.4738"
                        z3="0.8858"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.1679"
                        y3="-1.4500"
                        z3="-1.7861"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.1345"
                        y3="-0.0685"
                        z3="-2.1479"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.2095"
                        y3="2.3682"
                        z3="-1.8393"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.8838"
                        y3="2.4414"
                        z3="-1.2934"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.4243"
                        y3="0.4801"
                        z3="-2.8086"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.0484"
                        y3="0.0049"
                        z3="-1.2288"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.7724"
                        y3="-1.3023"
                        z3="-2.5966"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.2350"
                        y3="0.0233"
                        z3="-1.6330"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.6363"
                        y3="-1.8824"
                        z3="2.8954"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.0660"
                        y3="2.2779"
                        z3="2.2725"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.5788"
                        y3="-3.4868"
                        z3="-1.7885"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.3036"
                        y3="1.4596"
                        z3="-2.0345"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.9236"
                        y3="-1.7364"
                        z3="-3.0327"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.2533"
                        y3="-0.9121"
                        z3="-2.2408"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.2835"
                        y3="-0.0661"
                        z3="-3.4848"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.3409"
                        y3="-4.2727"
                        z3="2.4143"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.9231"
                        y3="3.6985"
                        z3="1.5607"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.3074"
                        y3="-5.0807"
                        z3="0.0701"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.0490"
                        y3="3.2634"
                        z3="-0.6056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <formula concise="C 23 H 30 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.25949999999983</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/C23H30N2/c1-24-18-19-10-3-4-11-20(19)21(22-12-5-6-14-23(22)24)13-9-17-25-15-7-2-8-16-25/h3-6,10-12,14,21H,2,7-9,13,15-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,11,24,22,23,25,9,10,6,19,17,18,4,20,7,8,5,16,14,12,3,13,15,2,1/E:(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,19.3,20.3,22.3,23.3/rA:55NNCCCCCCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s1;s1;s7;s8;s9s10;s3;s3;s12;s2s13;s2s14;s12;s13;s14;s15;s2;s17;s18;s19s22;s20s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/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-22439.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=000018715.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000018715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 7 8 15 16 21 4 12 13 26 6 27 28 6 29 30 31 32 9 33 34 10 35 36 11 37 38 11 39 40 41 42 14 17 15 18 16 19 20 43 44 22 45 23 46 24 47 25 48 49 50 51 24 52 25 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4627 1.4697 1.4697 1.3949 1.4546 1.4602 1.5377 1.5191 1.5347 1.102 1.5229 1.0981 1.0929 1.5278 1.0976 1.0975 1.091 1.0985 1.5294 1.0979 1.0933 1.5295 1.0967 1.0981 1.5246 1.096 1.0976 1.5244 1.0975 1.0958 1.0955 1.0968 1.4023 1.4077 1.421 1.422 1.4986 1.4043 1.4209 1.0982 1.0938 1.3951 1.0878 1.39 1.0894 1.3932 1.0873 1.396 1.0887 1.0959 1.0959 1.095 1.3897 1.0859 1.3802 1.0852 1.0858 1.0858</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">5 5 7 15 15 16 4 4 4 12 12 13 3 3 3 6 6 27 1 1 1 6 6 29 4 4 4 5 5 31 1 1 1 9 9 33 1 1 1 10 10 35 7 7 7 11 11 37 8 8 8 11 11 39 9 9 9 10 10 41 3 3 14 3 3 15 12 12 16 2 2 13 2 2 2 14 14 43 12 12 22 13 13 23 14 14 24 15 15 25 2 2 2 49 49 50 17 17 24 18 18 25 19 19 22 20 20 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">7 8 8 16 21 21 12 13 26 13 26 26 6 27 28 27 28 28 6 29 30 29 30 30 5 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 11 39 40 39 40 40 10 41 42 41 42 42 14 17 17 15 18 18 16 19 19 13 20 20 14 43 44 43 44 44 22 45 45 23 46 46 24 47 47 25 48 48 49 50 51 50 51 51 24 52 52 25 53 53 22 54 54 23 55 55</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">110.469 110.476 111.187 121.356 121.0832 117.1933 111.2849 111.7181 106.2798 118.38 104.2652 103.589 110.9 109.9301 110.5556 108.6284 110.978 105.6998 110.3206 111.429 109.8899 109.5149 108.5879 107.0029 110.5753 113.8228 108.6682 110.7404 107.4442 105.2419 111.146 111.0039 112.208 109.6764 105.0048 107.5709 111.1576 109.8042 110.8366 108.063 109.5755 107.2863 111.3368 109.7871 109.5678 109.6425 109.4571 106.9471 111.3255 109.5478 109.7559 109.4478 109.7108 106.9514 110.455 110.0959 109.4927 110.1011 109.4971 107.135 122.286 119.0863 118.5705 127.1549 113.9005 118.9412 120.0124 119.951 119.9902 124.4 118.9642 116.6356 109.6242 110.2587 111.3524 109.6346 112.0558 103.7802 121.1266 120.4343 118.4388 122.4702 119.8885 117.64 120.6803 120.3832 118.9356 123.2134 120.6728 116.1005 111.1652 111.4122 110.7269 106.2578 107.5481 109.5602 119.8925 119.9969 120.1104 119.0951 120.3621 120.5426 119.7754 120.0765 120.148 119.6335 120.0402 120.325</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="163">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="163">7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 16 16 21 21 15 15 15 21 21 21 15 15 15 16 16 16 12 12 12 13 13 13 26 26 26 4 4 13 13 26 26 4 4 12 12 26 26 3 3 3 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 3 3 17 17 3 3 14 14 3 3 18 18 3 3 15 15 12 12 12 19 19 19 12 12 16 16 2 2 13 13 12 12 45 45 13 13 46 46 14 14 47 47 15 15 48 48 17 17 52 52 18 18 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="163">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="163">5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="163">6 29 30 6 29 30 9 33 34 9 33 34 10 35 36 10 35 36 13 20 13 20 14 43 44 14 43 44 49 50 51 49 50 51 6 27 28 6 27 28 6 27 28 14 17 14 17 14 17 15 18 15 18 15 18 5 31 32 5 31 32 5 31 32 4 31 32 4 31 32 4 31 32 11 37 38 11 37 38 11 37 38 11 39 40 11 39 40 11 39 40 10 41 42 10 41 42 10 41 42 9 41 42 9 41 42 9 41 42 16 19 16 19 22 45 22 45 2 20 2 20 23 46 23 46 2 43 44 2 43 44 24 47 24 47 25 48 25 48 24 52 24 52 25 53 25 53 22 54 22 54 23 55 23 55 19 54 19 54 20 55 20 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="163">61.4053 -60.4664 -178.8948 -175.1474 62.9809 -55.4475 -178.012 59.6293 -60.7704 58.9535 -63.4052 176.1951 178.0063 58.4853 -59.8729 -58.9632 -178.4843 63.1576 27.3347 -152.8571 -159.8204 19.9878 -79.1418 160.0698 45.4302 107.7462 -13.0422 -127.6819 162.8274 44.5139 -77.6873 -24.0406 -142.3541 95.4447 58.4482 178.5917 -65.0889 -166.7817 -46.6382 69.6812 -54.4607 65.6828 -177.9978 79.3673 -97.8432 -52.0736 130.7159 -166.461 16.3285 -102.5152 78.165 28.7318 -150.5881 143.4859 -35.8339 178.7304 -55.8729 61.0323 57.8148 -176.7885 -59.8833 -57.9753 67.4215 -175.6733 59.1354 -67.9837 177.5817 -177.8683 55.0126 -59.422 -61.3486 171.5323 57.0976 -55.802 -177.4073 65.4217 67.3221 -54.2833 -171.4543 -177.3518 61.0429 -56.1281 55.8109 -65.3802 177.4737 176.365 55.1739 -61.9723 -67.0389 171.77 54.6238 52.3171 174.1234 -68.3406 174.0064 -64.1873 53.3488 -68.9713 52.835 170.3711 -52.3135 -174.1167 68.3415 68.936 -52.8672 -170.4089 -174.0025 64.1943 -53.3475 4.5427 -177.9356 -178.233 -0.7113 177.9351 -1.8881 0.6202 -179.2029 1.7587 -178.0536 -178.9519 1.2358 178.496 -1.0824 -0.8845 179.5371 66.5729 -172.2614 -57.5896 -110.9478 10.2179 124.8897 0.4802 -179.1662 178.0024 -1.6439 179.3132 0.6943 -0.8639 -179.4827 -0.2831 179.8869 179.5435 -0.2864 0.0484 -179.804 179.6358 -0.2166 -0.1331 179.9823 179.5183 -0.3663 0.0509 -179.5409 178.728 -0.8637 0.0332 179.9177 179.863 -0.2525 0.3717 179.9623 -179.7762 -0.1856</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="163">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">330</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 22155 NPrTT= 111300 LenC2= 19462 LenP2D= 60057.</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= 310 RedAO= T EigKep= 4.73D-04 NBF= 310</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 330</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="329">2.80835 2.80668 2.80669 2.66163 2.79073 2.77190 2.97084 2.89126 2.92575 2.09658 2.91589 2.09453 2.08686 2.92077 2.12021 2.09441 2.09079 2.09769 2.91537 2.12456 2.08689 2.91448 2.09090 2.12452 2.92019 2.09231 2.09350 2.92053 2.09261 2.09242 2.09133 2.09790 2.69003 2.67651 2.72821 2.68261 2.87267 2.67169 2.70878 2.08606 2.09121 2.67286 2.07335 2.66382 2.07588 2.67234 2.07419 2.65601 2.06694 2.08532 2.08957 2.10308 2.66894 2.07087 2.66788 2.06891 2.07074 2.07169 1.97073 1.95246 1.94024 2.11745 2.10555 2.05671 1.95376 1.94878 1.82709 2.04532 1.84260 1.82392 1.98551 1.87782 1.94635 1.90885 1.88806 1.85246 1.98125 1.94262 1.87126 1.90386 1.89690 1.86352 1.96275 1.92109 1.91901 1.92244 1.88365 1.85124 1.94035 1.93232 1.90193 1.90452 1.91210 1.87128 1.94191 1.88880 1.93979 1.92021 1.90040 1.87145 1.93600 1.90811 1.89563 1.93310 1.91145 1.87828 1.93192 1.89621 1.91008 1.91153 1.93287 1.88014 1.91882 1.93085 1.90806 1.93036 1.90828 1.86660 2.12425 2.09080 2.06708 2.23301 1.99577 2.05417 2.06904 2.09597 2.11647 2.15891 2.06179 2.06240 1.95146 1.88736 1.90399 1.92316 1.93563 1.85931 2.11962 2.07774 2.08583 2.15876 2.05221 2.07189 2.11086 2.08165 2.09067 2.13353 2.08063 2.06852 1.90521 1.93402 1.97794 1.87461 1.88344 1.88521 2.09045 2.09390 2.09883 2.06398 2.10491 2.11416 2.08225 2.09987 2.10105 2.09303 2.08538 2.10472 1.21834 -0.93770 -2.96976 -2.86041 1.26674 -0.76532 -3.04738 1.11578 -0.93821 1.02486 -1.09517 3.13403 3.03269 0.92107 -1.12949 -1.02955 -3.14117 1.09146 0.39446 -2.76131 -2.83862 0.28879 -1.33898 2.82391 0.80840 1.89163 -0.22866 -2.24417 2.79850 0.73742 -1.38516 -0.43147 -2.49255 1.66806 1.10227 -3.06359 -1.03893 -2.84867 -0.73134 1.29331 -0.88526 1.23207 -3.02646 1.29647 -1.79494 -0.98748 2.20430 -3.00879 0.18299 -1.71984 1.44607 0.56640 -2.55087 2.59795 -0.51933 -3.05481 -0.90426 1.12896 1.12843 -3.00420 -0.97098 -0.88193 1.26862 -2.98134 1.04377 -1.10602 -3.11970 -3.06234 1.07105 -0.94263 -1.03670 3.09669 1.08301 -0.98392 -3.12066 1.11763 1.15227 -0.98447 -3.02936 -3.08709 1.05936 -0.98554 0.98976 -1.10977 3.12485 3.08285 0.98333 -1.06524 -1.15405 3.02961 0.98105 0.93823 3.07534 -1.15671 3.06038 -1.08569 0.96545 -1.15390 0.98320 3.03434 -0.93954 -3.07694 1.15526 1.15082 -0.98657 -3.03756 -3.06126 1.08453 -0.96646 0.12837 -3.07525 -3.06275 0.01682 3.07971 -0.06049 -0.01333 3.12966 0.04345 -3.08397 -3.12317 0.03260 3.10091 -0.01283 -0.01902 -3.13276 1.15527 -3.02843 -0.97405 -1.92353 0.17596 2.23033 -0.00651 3.13901 3.07134 -0.06633 3.13285 0.02587 -0.02212 -3.12910 -0.00074 -3.14118 3.13945 -0.00099 -0.00704 -3.13086 3.10640 -0.01742 -0.00777 3.14054 3.12988 -0.00500 -0.00418 -3.13521 3.10303 -0.02800 0.01134 -3.13697 -3.13141 0.00346 0.01875 -3.13353 -3.14071 -0.00980</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000030 0.000006 0.001919 0.000503</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">-5.713053e-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="58">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 7 8 15 16 21 4 12 13 26 6 27 28 6 29 30 31 32 9 33 34 10 35 36 11 37 38 11 39 40 41 42 14 17 15 18 16 19 20 43 44 22 45 23 46 24 47 25 48 49 50 51 24 52 25 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4861 1.4852 1.4852 1.4085 1.4768 1.4668 1.5721 1.53 1.5483 1.1095 1.5431 1.1084 1.1043 1.5456 1.122 1.1083 1.1064 1.1101 1.5428 1.1243 1.1043 1.5423 1.1065 1.1243 1.5453 1.1072 1.1078 1.5455 1.1074 1.1073 1.1067 1.1102 1.4235 1.4163 1.4437 1.4196 1.5201 1.4138 1.4334 1.1039 1.1066 1.4144 1.0972 1.4096 1.0985 1.4142 1.0976 1.4055 1.0938 1.1035 1.1058 1.1129 1.4123 1.0959 1.4118 1.0948 1.0958 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">5 5 7 15 15 16 4 4 4 12 12 13 3 3 3 6 6 27 1 1 1 6 6 29 4 4 4 5 5 31 1 1 1 9 9 33 1 1 1 10 10 35 7 7 7 11 11 37 8 8 8 11 11 39 9 9 9 10 10 41 3 3 14 3 3 15 12 12 16 2 2 13 2 2 2 14 14 43 12 12 22 13 13 23 14 14 24 15 15 25 2 2 2 49 49 50 17 17 24 18 18 25 19 19 22 20 20 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">7 8 8 16 21 21 12 13 26 13 26 26 6 27 28 27 28 28 6 29 30 29 30 30 5 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 11 39 40 39 40 40 10 41 42 41 42 42 14 17 17 15 18 18 16 19 19 13 20 20 14 43 44 43 44 44 22 45 45 23 46 46 24 47 47 25 48 48 49 50 51 50 51 51 24 52 52 25 53 53 22 54 54 23 55 55</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="162">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 16 16 21 21 15 15 15 21 21 21 15 15 15 16 16 16 12 12 12 13 13 13 26 26 26 4 4 13 13 26 26 4 4 12 12 26 26 3 3 3 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 1 1 1 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 3 3 17 17 3 3 14 14 3 3 18 18 3 3 15 15 12 12 12 19 19 19 12 12 16 16 2 2 13 13 12 12 45 45 13 13 46 46 14 14 47 47 15 15 48 48 17 17 52 52 18 18 53</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-3.2699"
                                 y3="1.0258"
                                 z3="0.3908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.3273"
                                 y3="-0.2809"
                                 z3="-1.6133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.9254" y3="0.1931" z3="1.1527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.4185"
                                 y3="0.9256"
                                 z3="1.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.8010"
                                 y3="1.0574"
                                 z3="1.7759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4778"
                                 y3="0.3047"
                                 z3="1.9054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.5081"
                                 y3="-0.3591"
                                 z3="-0.0397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.4807"
                                 y3="1.8449"
                                 z3="0.2391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.9523"
                                 y3="-0.4136"
                                 z3="-1.5022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.9567"
                                 y3="1.8626"
                                 z3="-1.2143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.1860"
                                 y3="0.4501"
                                 z3="-1.7398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.7899"
                                 y3="-1.2816"
                                 z3="0.8141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.0766"
                                 y3="0.9846"
                                 z3="0.5175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.7600"
                                 y3="-1.7468"
                                 z3="-0.5085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7024"
                                 y3="0.7345"
                                 z3="-0.7335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.9654"
                                 y3="-0.7908"
                                 z3="-1.6442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.6310"
                                 y3="-2.2118"
                                 z3="1.8587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.5396"
                                 y3="2.0676"
                                 z3="1.3142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.5895"
                                 y3="-3.1167"
                                 z3="-0.7662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.7825"
                                 y3="1.5872"
                                 z3="-1.0872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.2442"
                                 y3="-0.7640"
                                 z3="-2.6419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.4600"
                                 y3="-3.5709"
                                 z3="1.5943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.5956"
                                 y3="2.8829"
                                 z3="0.9241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.4389"
                                 y3="-4.0236"
                                 z3="0.2806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.2224"
                                 y3="2.6386"
                                 z3="-0.2810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.1662"
                                 y3="0.2038"
                                 z3="2.2280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.3009"
                                 y3="1.9825"
                                 z3="1.2784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.7430"
                                 y3="0.9248"
                                 z3="-0.0390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5400"
                                 y3="0.6201"
                                 z3="2.4595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.6451"
                                 y3="2.0962"
                                 z3="2.0937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.6237"
                                 y3="-0.7641"
                                 z3="1.7421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.1484"
                                 y3="0.3950"
                                 z3="2.9494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.2622"
                                 y3="-0.8440"
                                 z3="0.5940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.6005"
                                 y3="-0.9671"
                                 z3="0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.2705"
                                 y3="2.8782"
                                 z3="0.5407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.2869"
                                 y3="1.4738"
                                 z3="0.8858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.1679"
                                 y3="-1.4500"
                                 z3="-1.7861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.1345"
                                 y3="-0.0685"
                                 z3="-2.1479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.2095"
                                 y3="2.3682"
                                 z3="-1.8393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.8838"
                                 y3="2.4414"
                                 z3="-1.2934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.4243"
                                 y3="0.4801"
                                 z3="-2.8086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.0484"
                                 y3="0.0049"
                                 z3="-1.2288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.7724"
                                 y3="-1.3023"
                                 z3="-2.5966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.2350"
                                 y3="0.0233"
                                 z3="-1.6330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.6363"
                                 y3="-1.8824"
                                 z3="2.8954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.0660"
                                 y3="2.2779"
                                 z3="2.2725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.5788"
                                 y3="-3.4868"
                                 z3="-1.7885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.3036"
                                 y3="1.4596"
                                 z3="-2.0345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.9236"
                                 y3="-1.7364"
                                 z3="-3.0327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.2533"
                                 y3="-0.9121"
                                 z3="-2.2408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.2835"
                                 y3="-0.0661"
                                 z3="-3.4848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.3409"
                                 y3="-4.2727"
                                 z3="2.4143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.9231"
                                 y3="3.6985"
                                 z3="1.5607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.3074"
                                 y3="-5.0807"
                                 z3="0.0701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.0490"
                                 y3="3.2634"
                                 z3="-0.6056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 30 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H30N2/c1-24-18-19-10-3-4-11-20(19)21(22-12-5-6-14-23(22)24)13-9-17-25-15-7-2-8-16-25/h3-6,10-12,14,21H,2,7-9,13,15-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,11,24,22,23,25,9,10,6,19,17,18,4,20,7,8,5,16,14,12,3,13,15,2,1/E:(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,19.3,20.3,22.3,23.3/rA:55NNCCCCCCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s1;s1;s7;s8;s9s10;s3;s3;s12;s2s13;s2s14;s12;s13;s14;s15;s2;s17;s18;s19s22;s20s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2886177 0.1472637 0.1275848</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-9.90236 -9.90227 -9.90142 -9.90105 -9.90000 -9.89721 -9.89611 -9.89554 -9.89516 -9.89475 -9.89376 -9.88292 -9.88224 -9.87996 -9.87850 -9.87836 -9.87813 -9.87508 -9.87471 -9.87470 -0.86393 -0.84316 -0.78517 -0.76401 -0.73340 -0.71894 -0.70079 -0.68179 -0.67413 -0.67011 -0.66247 -0.64420 -0.62313 -0.59300 -0.58278 -0.55690 -0.55228 -0.54482 -0.52833 -0.51825 -0.50671 -0.50249 -0.48341 -0.46077 -0.45147 -0.44017 -0.43271 -0.42100 -0.41514 -0.40734 -0.40628 -0.39917 -0.39651 -0.39288 -0.38413 -0.37847 -0.37530 -0.36907 -0.36534 -0.36344 -0.35566 -0.35055 -0.34383 -0.33801 -0.33123 -0.32718 -0.32524 -0.31668 -0.30681 -0.30409 -0.29900 -0.29701 -0.29286 -0.29021 -0.28634 -0.27498 -0.27025 -0.26813 -0.26287 -0.25629 -0.23860 -0.22045 -0.21267 -0.19982 -0.15661 -0.14872</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.03133 -0.02942 -0.01803 -0.00193 0.07203 0.08641 0.08807 0.09312 0.09638 0.10105 0.10295 0.10714 0.10908 0.11341 0.11766 0.12068 0.12506 0.12974 0.13127 0.13726 0.14004 0.14262 0.14746 0.14968 0.15092 0.15855 0.15935 0.16603 0.16836 0.17353 0.17813 0.17948 0.18423 0.18636 0.19422 0.19776 0.20052 0.20444 0.20735 0.20918 0.21486 0.21684 0.22155 0.22265 0.22769 0.22913 0.23226 0.23582 0.23879 0.24810 0.25009 0.25132 0.26092 0.27208 0.27655 0.28073 0.28561 0.28704 0.29421 0.29936 0.30022 0.30298 0.30517 0.31061 0.31811 0.32184 0.32801 0.33145 0.33761 0.34340 0.34798 0.35308 0.35682 0.36009 0.36063 0.36736 0.37256 0.37759 0.38063 0.38251 0.38723 0.39116 0.39854 0.40333 0.40560 0.40811 0.41361 0.41587 0.42089 0.42647 0.43371 0.43808 0.44048 0.44399 0.44908 0.45460 0.46037 0.47195 0.47379 0.48190 0.48404 0.49478 0.50643 0.51020 0.51456 0.51861 0.52322 0.52612 0.54136 0.54931 0.55201 0.55528 0.56202 0.57652 0.58375 0.59535 0.61003 0.61789 0.63028 0.63661 0.65199 0.66168 0.66898 0.67649 0.68072 0.69326 0.71256 0.73230 0.73777 0.74735 0.75740 0.79093 0.80240 0.82420 0.84147 0.85540 0.86366 0.87551 0.88803 0.90735 0.91648 0.92318 0.93722 0.94464 0.95774 0.96598 0.97056 0.97351 0.97769 0.98418 0.99745 1.00985 1.02670 1.03033 1.03736 1.04509 1.04971 1.05892 1.07992 1.09074 1.09254 1.09563 1.11727 1.12200 1.12580 1.14104 1.14847 1.15398 1.16755 1.18303 1.19192 1.19846 1.20500 1.21227 1.21645 1.22833 1.23503 1.26632 1.27961 1.28131 1.30717 1.35247 1.36794 1.36937 1.37917 1.39592 1.43302 1.48013 1.48585 1.49464 1.51172 1.55941 1.60624 1.60776 22.33399 22.42370 22.50279 22.54820 22.56462 22.57936 22.59397 22.60022 22.60681 22.61177 22.62460 22.66194 22.67431 22.68408 22.69813 22.70361 22.70652 22.72722 22.73421 22.74288 22.77966 22.82502 22.82854 31.56994 31.58718</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="310">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5100 -1.2799 -0.8501</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1543</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.1169 -147.2956 -138.7489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4451 -6.6822 4.9182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.7297 -1.9085 6.6382 -0.4451 -6.6822 4.9182</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.7273 -34.6258 5.9948 16.5751 18.0988 -26.4415 31.4800 -13.0306 11.7499 6.4962</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7803.8572 -3120.4188 -1821.6860 74.1260 -113.8232 61.4675 2.2070 -6.2201 -16.4161 -1824.2629 -1595.4484 -806.5449 2.8221 10.5591 2.4519</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.362616"
                                 y3="0.926404"
                                 z3="0.363573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.302442"
                                 y3="-0.150072"
                                 z3="-1.653568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.982339"
                                 y3="0.185244"
                                 z3="1.217663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.382203"
                                 y3="0.950924"
                                 z3="1.06528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.8520"
                                 y3="1.123635"
                                 z3="1.745178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.492635"
                                 y3="0.435253"
                                 z3="2.004447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.790574"
                                 y3="-0.471026"
                                 z3="0.099128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.44224"
                                 y3="1.890215"
                                 z3="0.029985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.185764"
                                 y3="-0.662398"
                                 z3="-1.379834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.854235"
                                 y3="1.777587"
                                 z3="-1.451983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.293427"
                                 y3="0.334574"
                                 z3="-1.788567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.854128"
                                 y3="-1.29177"
                                 z3="0.839595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.155187"
                                 y3="0.977152"
                                 z3="0.589582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.742487"
                                 y3="-1.709971"
                                 z3="-0.516485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.755662"
                                 y3="0.792586"
                                 z3="-0.710288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.921956"
                                 y3="-0.673106"
                                 z3="-1.613536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.783286"
                                 y3="-2.274984"
                                 z3="1.856589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.700695"
                                 y3="1.981306"
                                 z3="1.43178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.545061"
                                 y3="-3.075939"
                                 z3="-0.823051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.887134"
                                 y3="1.602672"
                                 z3="-1.054134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.156183"
                                 y3="-0.55504"
                                 z3="-2.775471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.590196"
                                 y3="-3.642018"
                                 z3="1.549113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.80274"
                                 y3="2.785504"
                                 z3="1.077041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.463104"
                                 y3="-4.046723"
                                 z3="0.201978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.404505"
                                 y3="2.576681"
                                 z3="-0.182886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.191294"
                                 y3="0.196774"
                                 z3="2.30721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.190715"
                                 y3="2.022113"
                                 z3="1.27594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.759045"
                                 y3="0.904462"
                                 z3="0.028279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.594021"
                                 y3="0.769442"
                                 z3="2.508579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.732174"
                                 y3="2.214815"
                                 z3="1.897879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.595748"
                                 y3="-0.661733"
                                 z3="1.903988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.21134"
                                 y3="0.621939"
                                 z3="3.061916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.661963"
                                 y3="-0.750407"
                                 z3="0.752275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.960642"
                                 y3="-1.15452"
                                 z3="0.35133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.072947"
                                 y3="2.911055"
                                 z3="0.243916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.348737"
                                 y3="1.722392"
                                 z3="0.673443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.519516"
                                 y3="-1.706225"
                                 z3="-1.537795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.289166"
                                 y3="-0.498138"
                                 z3="-2.009452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.987973"
                                 y3="2.05737"
                                 z3="-2.082518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.670556"
                                 y3="2.495307"
                                 z3="-1.663028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.525092"
                                 y3="0.239539"
                                 z3="-2.866559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.225507"
                                 y3="0.0954"
                                 z3="-1.234959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.693853"
                                 y3="-1.116848"
                                 z3="-2.598252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.219059"
                                 y3="0.170813"
                                 z3="-1.477999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.879462"
                                 y3="-1.965172"
                                 z3="2.904707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.247856"
                                 y3="2.11446"
                                 z3="2.42371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.458342"
                                 y3="-3.383175"
                                 z3="-1.873213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.348092"
                                 y3="1.485324"
                                 z3="-2.039071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.794466"
                                 y3="-1.517194"
                                 z3="-3.176908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.198934"
                                 y3="-0.707381"
                                 z3="-2.440581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.1667"
                                 y3="0.181636"
                                 z3="-3.60959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.538645"
                                 y3="-4.382492"
                                 z3="2.355309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.188843"
                                 y3="3.539357"
                                 z3="1.770776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.308979"
                                 y3="-5.102593"
                                 z3="-0.047303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.268405"
                                 y3="3.17529"
                                 z3="-0.494659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 30 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H30N2/c1-24-18-19-10-3-4-11-20(19)21(22-12-5-6-14-23(22)24)13-9-17-25-15-7-2-8-16-25/h3-6,10-12,14,21H,2,7-9,13,15-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,11,24,22,23,25,9,10,6,19,17,18,4,20,7,8,5,16,14,12,3,13,15,2,1/E:(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,19.3,20.3,22.3,23.3/rA:55NNCCCCCCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s1;s1;s7;s8;s9s10;s3;s3;s12;s2s13;s2s14;s12;s13;s14;s15;s2;s17;s18;s19s22;s20s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2851705 0.1405541 0.1237834</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= 298 299 299 299 300 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 22155 NPrTT= 111300 LenC2= 19337 LenP2D= 59472.</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= 310 RedAO= T EigKep= 5.20D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 299 299 299 299 300 MxSgAt= 55 MxSgA2= 55.</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">-1002.06531116930</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.21666318957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151352020276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.50463782522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287974635650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.50408532509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000552500132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52679291376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022707588671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52818361322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001390699458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52825926776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075654536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52827806021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018792457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52815196682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000126093391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52816361726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011650438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52815984392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003773343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52816455785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004713936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52816465783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52816465882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52816465908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52816465904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.52816465909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-1002.52816466</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.985451389317e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.786861096269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.556596367955e+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">IVT=      310680 IEndB=      310680 NGot=   402653184 MDV=   402455555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402455555 LenY=   402359014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.94091688e-01 -5.03569222e-01 -3.34435641e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000714582 0.003078113 -0.001900297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003303212 -0.003801940 -0.007194153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011445024 -0.001805836 0.002757742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107129 -0.005422077 -0.000013972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011100486 -0.001624361 0.000028110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004968764 0.010578482 0.009984443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003159201 -0.001479668 -0.018098466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002967212 0.006118667 -0.011847003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003654455 -0.001102667 -0.002173080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002447023 0.002838957 -0.001130095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001700018 -0.000436934 -0.003795984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003081706 0.006644283 0.007102771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008151067 0.001591120 0.012513661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007229342 -0.006496681 -0.007265753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006675012 0.006343589 -0.001867789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004017558 -0.003399470 -0.001262403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002354059 0.004158563 0.003665947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006959354 -0.008458278 -0.004144200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129039 0.001205530 -0.005978823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009760306 0.000357016 -0.010300638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000702353 0.002267237 0.002084486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001612101 -0.005390003 0.011689805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432664 0.013258951 0.017539387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001183799 -0.014113527 -0.005462822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008774466 -0.003751802 -0.014802120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116792 0.001662860 0.005438461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002468406 0.005418538 0.001426779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004471926 -0.000300736 -0.006135934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010971987 -0.005893762 0.009541347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629587 0.007301847 -0.000653452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001078020 -0.006238141 -0.003741681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003024373 0.000278464 0.007786368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010546611 -0.006860846 0.008980992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007373774 0.000356530 0.006914141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003904374 0.004670118 0.004801392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012036352 -0.005265744 0.008477567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136179 -0.007812308 -0.000762784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005785003 0.002845055 -0.002219906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005560532 0.002790506 -0.002109125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006078665 0.005114114 0.000516026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003075845 -0.000146528 -0.007055490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006604077 -0.003506843 0.003719075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003589118 -0.002448481 -0.004272085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004134935 0.009477008 0.003903768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001263742 0.004435793 0.004982220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004613789 -0.002938117 0.004626065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000335867 -0.000111507 -0.007193119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000349569 -0.003808990 -0.004897802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004616037 -0.004173674 0.000551827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006042468 0.002119999 0.002188214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004863441 0.004914797 -0.010335611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000730238 -0.004267865 0.005365188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001762479 0.005113303 0.004738088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748050 -0.006910198 -0.001382054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005440173 0.003027546 -0.003327228</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018098466</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005899160</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54530912493</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54533940909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030284160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54533922993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000179161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54533950033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54533952300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54533952706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54533952738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54533952745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1002.54533953</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.971366819921e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.719234268579e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.523629198330e+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">IVT=      310680 IEndB=      310680 NGot=   402653184 MDV=   402455555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402455555 LenY=   402359014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="310">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310</array>
                     <array dataType="xsd:string" dictRef="x:label" size="310">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT9233.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T05:25:47.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.49388743e-01 -4.40211588e-01 -3.53058379e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1867</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-151.3182 -147.7750 -138.3470</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4815 -5.9699 4.2088</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5048 -1.9616 7.4664 -0.4815 -5.9699 4.2088</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.8787 -37.7912 3.3041 10.5526 22.9930 -28.0735 33.6967 -11.7725 11.3819 4.6142</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8191.3144 -3105.6856 -1904.9460 32.8778 -180.1767 -28.3600 -14.2794 -79.2591 -17.9344 -1890.9432 -1663.9064 -821.3822 -0.8058 1.3083 -16.4395</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>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,11,24,22,23,25,9,10,6,19,17,18,4,20,7,8,5,16,14,12,3,13,15,2,1/E:(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,19.3,20.3,22.3,23.3/rA:55NNCCCCCCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s1;s1;s7;s8;s9s10;s3;s3;s12;s2s13;s2s14;s12;s13;s14;s15;s2;s17;s18;s19s22;s20s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H30N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.36262"
                        y3="0.9264"
                        z3="0.36357"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.30244"
                        y3="-0.15007"
                        z3="-1.65357"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.98234"
                        y3="0.18524"
                        z3="1.21766"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3822"
                        y3="0.95092"
                        z3="1.06528"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8520"
                        y3="1.12364"
                        z3="1.74518"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.49264"
                        y3="0.43525"
                        z3="2.00445"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.79057"
                        y3="-0.47103"
                        z3="0.09913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.44224"
                        y3="1.89022"
                        z3="0.02999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.18576"
                        y3="-0.6624"
                        z3="-1.37983"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.85424"
                        y3="1.77759"
                        z3="-1.45198"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.29343"
                        y3="0.33457"
                        z3="-1.78857"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.85413"
                        y3="-1.29177"
                        z3="0.8396"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.15519"
                        y3="0.97715"
                        z3="0.58958"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.74249"
                        y3="-1.70997"
                        z3="-0.51649"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.75566"
                        y3="0.79259"
                        z3="-0.71029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.92196"
                        y3="-0.67311"
                        z3="-1.61354"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.78329"
                        y3="-2.27498"
                        z3="1.85659"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.7007"
                        y3="1.98131"
                        z3="1.43178"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.54506"
                        y3="-3.07594"
                        z3="-0.82305"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.88713"
                        y3="1.60267"
                        z3="-1.05413"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.15618"
                        y3="-0.55504"
                        z3="-2.77547"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.5902"
                        y3="-3.64202"
                        z3="1.54911"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.80274"
                        y3="2.7855"
                        z3="1.07704"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.4631"
                        y3="-4.04672"
                        z3="0.20198"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.40451"
                        y3="2.57668"
                        z3="-0.18289"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.19129"
                        y3="0.19677"
                        z3="2.30721"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.19072"
                        y3="2.02211"
                        z3="1.27594"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.75905"
                        y3="0.90446"
                        z3="0.02828"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.59402"
                        y3="0.76944"
                        z3="2.50858"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.73217"
                        y3="2.21482"
                        z3="1.89788"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.59575"
                        y3="-0.66173"
                        z3="1.90399"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.21134"
                        y3="0.62194"
                        z3="3.06192"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.66196"
                        y3="-0.75041"
                        z3="0.75228"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.96064"
                        y3="-1.15452"
                        z3="0.35133"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.07295"
                        y3="2.91106"
                        z3="0.24392"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.34874"
                        y3="1.72239"
                        z3="0.67344"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.51952"
                        y3="-1.70623"
                        z3="-1.5378"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.28917"
                        y3="-0.49814"
                        z3="-2.00945"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.98797"
                        y3="2.05737"
                        z3="-2.08252"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.67056"
                        y3="2.49531"
                        z3="-1.66303"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.52509"
                        y3="0.23954"
                        z3="-2.86656"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.22551"
                        y3="0.0954"
                        z3="-1.23496"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.69385"
                        y3="-1.11685"
                        z3="-2.59825"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.21906"
                        y3="0.17081"
                        z3="-1.4780"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.87946"
                        y3="-1.96517"
                        z3="2.90471"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.24786"
                        y3="2.11446"
                        z3="2.42371"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.45834"
                        y3="-3.38318"
                        z3="-1.87321"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.34809"
                        y3="1.48532"
                        z3="-2.03907"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.79447"
                        y3="-1.51719"
                        z3="-3.17691"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.19893"
                        y3="-0.70738"
                        z3="-2.44058"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.1667"
                        y3="0.18164"
                        z3="-3.60959"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.53865"
                        y3="-4.38249"
                        z3="2.35531"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.18884"
                        y3="3.53936"
                        z3="1.77078"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.30898"
                        y3="-5.10259"
                        z3="-0.0473"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.26841"
                        y3="3.17529"
                        z3="-0.49466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a39" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
               </bondArray>
               <formula concise="C 23 H 30 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">304.25949999999983</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/C23H30N2/c1-24-18-19-10-3-4-11-20(19)21(22-12-5-6-14-23(22)24)13-9-17-25-15-7-2-8-16-25/h3-6,10-12,14,21H,2,7-9,13,15-18H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,11,24,22,23,25,9,10,6,19,17,18,4,20,7,8,5,16,14,12,3,13,15,2,1/E:(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,19.3,20.3,22.3,23.3/rA:55NNCCCCCCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s1;s1;s7;s8;s9s10;s3;s3;s12;s2s13;s2s14;s12;s13;s14;s15;s2;s17;s18;s19s22;s20s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/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-32705.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=000018715-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">000018715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="55">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000172 0.000048 0.079197 0.023317</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">-6.015456e-06</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">2195.9230374974</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">720</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">310</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H30N2</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="-3.21288"
                                 y3="-0.961727"
                                 z3="-0.38452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.412868"
                                 y3="0.284187"
                                 z3="1.645058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.135965"
                                 y3="-0.222771"
                                 z3="-1.220528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.222951"
                                 y3="-0.993302"
                                 z3="-1.044202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.681289"
                                 y3="-1.229358"
                                 z3="-1.746227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.32531"
                                 y3="-0.541947"
                                 z3="-2.025066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.658189"
                                 y3="0.443539"
                                 z3="-0.203363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.287475"
                                 y3="-1.917076"
                                 z3="-0.012558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.07566"
                                 y3="0.711906"
                                 z3="1.257398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.721015"
                                 y3="-1.727341"
                                 z3="1.455331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.179003"
                                 y3="-0.272708"
                                 z3="1.705843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.988005"
                                 y3="1.271388"
                                 z3="-0.926352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.307753"
                                 y3="-0.966406"
                                 z3="-0.534163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.853509"
                                 y3="1.76246"
                                 z3="0.402959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.888347"
                                 y3="-0.704155"
                                 z3="0.761379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.027987"
                                 y3="0.789571"
                                 z3="1.557889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.92156"
                                 y3="2.196272"
                                 z3="-1.996949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.874714"
                                 y3="-2.009601"
                                 z3="-1.312302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.638426"
                                 y3="3.141076"
                                 z3="0.630965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.022875"
                                 y3="-1.482038"
                                 z3="1.164424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.246984"
                                 y3="0.75937"
                                 z3="2.754108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.710789"
                                 y3="3.576048"
                                 z3="-1.768036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.97961"
                                 y3="-2.781316"
                                 z3="-0.899099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.561101"
                                 y3="4.05299"
                                 z3="-0.447116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.561808"
                                 y3="-2.497034"
                                 z3="0.355243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.360072"
                                 y3="-0.292098"
                                 z3="-2.304907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.018033"
                                 y3="-2.072382"
                                 z3="-1.192817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.614538"
                                 y3="-0.893772"
                                 z3="-0.016441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.416132"
                                 y3="-0.925641"
                                 z3="-2.537802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.548628"
                                 y3="-2.325963"
                                 z3="-1.836823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.440596"
                                 y3="0.557754"
                                 z3="-1.986726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.027594"
                                 y3="-0.78362"
                                 z3="-3.066784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.52317"
                                 y3="0.677266"
                                 z3="-0.882446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.831617"
                                 y3="1.120851"
                                 z3="-0.4819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.905228"
                                 y3="-2.944183"
                                 z3="-0.164861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.186595"
                                 y3="-1.794569"
                                 z3="-0.676272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.421823"
                                 y3="1.759257"
                                 z3="1.353023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.186282"
                                 y3="0.59209"
                                 z3="1.906966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.860844"
                                 y3="-1.962769"
                                 z3="2.111792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.533072"
                                 y3="-2.440949"
                                 z3="1.694848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.426478"
                                 y3="-0.120885"
                                 z3="2.773772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.105646"
                                 y3="-0.074283"
                                 z3="1.127554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.78193"
                                 y3="1.28445"
                                 z3="2.51348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.335372"
                                 y3="-0.067931"
                                 z3="1.459859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.035267"
                                 y3="1.830221"
                                 z3="-3.024987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.436969"
                                 y3="-2.201992"
                                 z3="-2.301284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.534172"
                                 y3="3.504768"
                                 z3="1.661311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.46899"
                                 y3="-1.305728"
                                 z3="2.147404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.870297"
                                 y3="1.738295"
                                 z3="3.096955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.292717"
                                 y3="0.904065"
                                 z3="2.425177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.253216"
                                 y3="0.069921"
                                 z3="3.627708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.663107"
                                 y3="4.270393"
                                 z3="-2.614513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.382672"
                                 y3="-3.568114"
                                 z3="-1.544954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.393158"
                                 y3="5.119298"
                                 z3="-0.258601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.427164"
                                 y3="-3.068373"
                                 z3="0.711036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a33" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a39" order="S"/>
                           <bond atomRefs2="a10 a40" order="S"/>
                           <bond atomRefs2="a11 a42" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a53" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a25 a55" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 30 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">304.25949999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H30N2/c1-24-18-19-10-3-4-11-20(19)21(22-12-5-6-14-23(22)24)13-9-17-25-15-7-2-8-16-25/h3-6,10-12,14,21H,2,7-9,13,15-18H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,11,24,22,23,25,9,10,6,19,17,18,4,20,7,8,5,16,14,12,3,13,15,2,1/E:(7,8)(15,16)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,14.3,19.3,20.3,22.3,23.3/rA:55NNCCCCCCCCCC3C3C3C3CC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4s5;s1;s1;s7;s8;s9s10;s3;s3;s12;s2s13;s2s14;s12;s13;s14;s15;s2;s17;s18;s19s22;s20s23;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2851705 0.1405541 0.1237834</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= 22155 NPrTT= 111300 LenC2= 19337 LenP2D= 59472.</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= 310 RedAO= T EigKep= 5.20D-04 NBF= 310</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310</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= 299 299 299 299 299 MxSgAt= 55 MxSgA2= 55.</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">-1002.11999676176</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.25567379404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135677032286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.51852991467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262856120631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.51404009261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004489822063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54264401397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028603921361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54495427106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002310257084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54504511065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090839591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54507239181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027281163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54524281224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170420430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54525263282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009820579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54524830431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004328507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54525407117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005766859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54525418766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54525418906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54525418916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1002.54525418925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</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">-1002.54525419</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.971369922148e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.719234561932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.523629278031e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      311200 IEndB=      311200 NGot=   402653184 MDV=   402455035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402455035 LenY=   402358494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 402652320 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.17D+02 7.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.04D+02 1.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 2.98D-01 4.24D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 9.12D-05 5.43D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.08D-08 7.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.19D-12 6.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.07D-15 2.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 749 with 168 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 254.51 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">245.462 -38.354 271.595 6.925 15.160 246.488</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">370.156 -83.318 487.960 16.550 50.426 493.235</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">PT13541.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-25T06:22:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-14.00692 -13.97790 -9.93408 -9.92936 -9.92167 -9.91032 -9.90873 -9.90758 -9.90671 -9.90669 -9.90564 -9.90264 -9.90228 -9.90214 -9.89921 -9.89893 -9.88855 -9.88668 -9.88575 -9.88458 -9.88439 -9.88390 -9.88360 -9.88080 -9.88071 -0.85686 -0.83126 -0.77816 -0.75685 -0.72555 -0.71268 -0.69483 -0.67683 -0.67001 -0.66561 -0.65964 -0.64114 -0.62017 -0.58905 -0.57981 -0.55327 -0.54888 -0.54203 -0.52471 -0.51572 -0.50578 -0.50011 -0.48103 -0.45768 -0.44621 -0.43430 -0.42921 -0.41640 -0.41199 -0.40534 -0.40262 -0.39324 -0.39104 -0.39000 -0.38261 -0.37788 -0.37170 -0.36548 -0.36199 -0.36026 -0.35293 -0.35004 -0.34277 -0.33804 -0.33145 -0.32925 -0.32354 -0.31441 -0.30754 -0.30529 -0.29681 -0.29440 -0.29253 -0.29180 -0.28472 -0.27649 -0.27216 -0.26959 -0.26379 -0.26006 -0.23684 -0.22060 -0.21134 -0.20177 -0.15536 -0.14934</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.03693 -0.03329 -0.01960 -0.00688 0.07451 0.08187 0.08535 0.08971 0.09187 0.09696 0.09871 0.10213 0.10585 0.10685 0.11271 0.11537 0.12064 0.12663 0.12904 0.13296 0.13707 0.13793 0.13989 0.14395 0.14686 0.15053 0.15435 0.16207 0.16332 0.16591 0.16866 0.17303 0.17818 0.17912 0.18404 0.18962 0.19125 0.19633 0.20055 0.20494 0.20640 0.20913 0.21010 0.21815 0.22211 0.22258 0.22504 0.23150 0.23411 0.24225 0.24403 0.24747 0.24996 0.26298 0.27099 0.27505 0.27851 0.27938 0.28561 0.29053 0.29725 0.29819 0.30310 0.30605 0.31156 0.31469 0.32480 0.33044 0.33373 0.33742 0.34044 0.34643 0.35003 0.35374 0.35977 0.36095 0.36243 0.36967 0.37029 0.37522 0.38124 0.38464 0.38615 0.39240 0.39558 0.39949 0.40307 0.40701 0.41040 0.41640 0.42828 0.43121 0.43245 0.43481 0.44189 0.44656 0.45142 0.45681 0.46629 0.46965 0.47570 0.48026 0.48876 0.49715 0.49894 0.50644 0.50967 0.51667 0.52861 0.52984 0.53692 0.54226 0.55574 0.56625 0.57122 0.58315 0.60034 0.60272 0.62079 0.62424 0.63269 0.63924 0.65234 0.66704 0.66966 0.68073 0.69607 0.71789 0.72513 0.73437 0.74261 0.78980 0.79934 0.81140 0.82163 0.84519 0.85535 0.87141 0.87647 0.90096 0.90735 0.91449 0.92584 0.93974 0.94805 0.95224 0.95828 0.96537 0.97050 0.97886 0.99437 0.99924 1.01834 1.02063 1.02559 1.02744 1.04588 1.05811 1.06921 1.08127 1.08624 1.08831 1.10209 1.11335 1.11709 1.12743 1.13887 1.14289 1.15097 1.16343 1.17550 1.18053 1.18496 1.20145 1.20450 1.22071 1.22317 1.24526 1.25689 1.26741 1.28790 1.32359 1.34768 1.36061 1.37153 1.38535 1.41543 1.46449 1.46693 1.47952 1.50235 1.54823 1.59173 1.61368 22.32282 22.41573 22.49063 22.54322 22.55752 22.56712 22.58761 22.59229 22.59783 22.60335 22.61537 22.65281 22.66057 22.67736 22.68141 22.68989 22.69585 22.70933 22.71339 22.72797 22.76338 22.80435 22.80600 31.56012 31.58006</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="55">-0.082702 -0.170351 -0.330350 -0.397667 -0.354308 -0.438401 -0.359291 -0.356391 -0.396835 -0.391660 -0.397922 0.398635 0.378325 0.350174 0.221457 -0.661371 -0.444212 -0.413673 -0.436721 -0.368985 -0.667462 -0.247618 -0.291028 -0.246628 -0.259079 0.193351 0.215335 0.232832 0.187001 0.197687 0.231073 0.193130 0.167778 0.224610 0.210187 0.164803 0.191643 0.198737 0.202539 0.190236 0.211565 0.188776 0.219820 0.242293 0.237549 0.221244 0.228199 0.234210 0.226860 0.242480 0.218240 0.225989 0.221730 0.225320 0.218846</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">N N C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.082702 -0.170351 -0.136999 0.050500 0.030380 -0.014197 0.033097 0.018599 -0.006456 0.001115 0.002419 0.398635 0.378325 0.350174 0.221457 -0.199258 -0.206663 -0.192429 -0.208522 -0.134775 0.020118 -0.021629 -0.069297 -0.021308 -0.040233</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">-6.58460069e-01 4.52108476e-01 3.19551739e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.45461807e+02 -3.83540822e+01 2.71594867e+02 6.92456369e+00 1.51598382e+01 2.46487613e+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">-12.6199 -10.0882 -6.7113 -0.0002 0.0005 0.0007 6.0067 14.2123 32.5491</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="159">-7.2576 13.3325 32.4171 40.3929 54.9079 61.2858 74.5878 99.9248 127.5026 146.7308 184.4310 201.5258 209.5978 218.4053 230.5448 247.8977 269.6449 274.6669 309.7876 312.5448 325.5674 329.3298 363.5335 388.0498 395.0449 417.5301 447.9814 451.3788 462.8541 508.4748 512.3189 529.8780 539.5110 552.7715 584.0041 606.1455 612.2128 639.8573 699.0290 715.7326 728.7560 740.1129 747.5731 756.6860 765.4184 796.0460 804.2716 829.8839 837.6640 845.2132 851.2505 857.7366 880.7389 889.5387 910.9199 926.3743 929.1476 945.0143 949.1494 958.1008 962.9119 976.5052 983.7513 999.0287 1018.2833 1041.3867 1044.7146 1053.7964 1056.3104 1069.8459 1076.2994 1092.8606 1104.7157 1112.2362 1114.7729 1121.2491 1129.4071 1148.2541 1149.1992 1159.0311 1161.3639 1172.1846 1175.9253 1199.5070 1202.1798 1211.1600 1223.2069 1240.5081 1251.4921 1255.3267 1263.6930 1268.9630 1276.0911 1285.8821 1294.5196 1300.4110 1311.2799 1327.4779 1329.7242 1338.2693 1340.1733 1344.4786 1347.5731 1354.6888 1366.8942 1367.8184 1380.4312 1389.4670 1394.4700 1431.3215 1439.5632 1450.7965 1451.0103 1459.3352 1459.9779 1460.9900 1465.0374 1468.6257 1470.9555 1475.0014 1480.7628 1481.8572 1485.0235 1494.7986 1507.2326 1573.6264 1594.0289 1607.8815 1612.2248 2808.4055 2816.5860 2838.7686 2917.5471 2964.7774 2965.0316 2973.8596 2981.2252 2983.4768 2984.0483 2988.5721 2998.9859 3018.7346 3019.6422 3029.3594 3031.9302 3041.5610 3043.9968 3051.8888 3054.1073 3060.3378 3078.9731 3101.1002 3109.2474 3114.4708 3124.8591 3135.0547 3151.5286 3157.7736 3165.3674</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="159">4.2184 4.1096 3.3837 3.6251 3.3757 3.8834 3.2573 3.3728 3.3354 3.0785 2.6430 1.5573 2.0776 3.5188 2.5223 2.1617 2.8559 3.3826 3.1286 2.1189 3.4384 4.2860 3.1970 1.8655 2.4924 3.2436 2.8896 3.2832 3.4324 3.2118 3.2649 2.6608 2.0842 3.6901 2.8534 4.4426 4.9382 4.8153 3.5052 2.1212 3.2041 3.1542 1.3973 3.7434 1.3590 1.9794 1.5034 2.8174 1.5332 2.1500 2.2795 1.9929 1.6796 2.0691 2.2782 1.6572 1.6967 2.2924 1.6545 1.2985 1.3063 2.7001 1.3353 2.8606 2.6998 2.1268 2.2392 2.1799 2.1760 1.8155 2.3207 1.7812 1.3307 2.0275 2.4367 2.2656 1.5881 1.6784 1.2817 1.9869 1.7650 1.0741 1.2131 1.7478 1.8130 1.6075 1.6839 1.5517 1.4919 1.5819 1.2163 1.4611 1.2889 1.3096 1.1817 1.3638 1.5607 1.3135 1.6567 1.3912 1.4768 1.6430 1.5359 1.4810 1.4883 2.2615 3.5142 1.4202 2.9118 1.9436 2.0230 1.1247 1.3865 1.0862 1.0887 1.1100 1.1092 1.0945 1.0804 1.0832 1.1029 1.1043 2.5807 1.3849 1.5937 6.8618 6.6430 6.2251 6.2965 1.0716 1.0708 1.0699 1.0489 1.0623 1.0827 1.0627 1.0614 1.0615 1.0645 1.0635 1.0882 1.0848 1.0875 1.0946 1.0942 1.0985 1.0916 1.1034 1.0995 1.0994 1.0982 1.0880 1.0868 1.0890 1.0870 1.0923 1.0931 1.1004 1.0981</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="159">0.0001 0.0004 0.0021 0.0035 0.0060 0.0086 0.0107 0.0198 0.0319 0.0391 0.0530 0.0373 0.0538 0.0989 0.0790 0.0783 0.1223 0.1504 0.1769 0.1219 0.2147 0.2739 0.2489 0.1655 0.2292 0.3332 0.3417 0.3941 0.4333 0.4893 0.5049 0.4402 0.3574 0.6643 0.5734 0.9617 1.0905 1.1615 1.0091 0.6402 1.0026 1.0180 0.4601 1.2628 0.4691 0.7390 0.5730 1.1432 0.6338 0.9050 0.9732 0.8639 0.7676 0.9647 1.1138 0.8379 0.8630 1.2062 0.8782 0.7023 0.7136 1.5170 0.7614 1.6821 1.6494 1.3589 1.4399 1.4263 1.4305 1.2243 1.5839 1.2534 0.9568 1.4777 1.7841 1.6781 1.1935 1.3038 0.9973 1.5726 1.4026 0.8696 0.9884 1.4817 1.5438 1.3893 1.4844 1.4068 1.3767 1.4688 1.1444 1.3862 1.2366 1.2758 1.1667 1.3588 1.5811 1.3637 1.7259 1.4680 1.5628 1.7498 1.6433 1.6014 1.6384 2.4928 3.9456 1.6154 3.3360 2.3460 2.4701 1.3948 1.7199 1.3629 1.3672 1.3960 1.4027 1.3909 1.3773 1.3885 1.4248 1.4287 3.3532 1.8232 2.1331 10.0114 9.9450 9.4820 9.6428 4.9799 5.0050 5.0798 5.2603 5.5017 5.6082 5.5374 5.5579 5.5671 5.5846 5.5967 5.7662 5.8244 5.8422 5.9187 5.9263 5.9874 5.9596 6.0553 6.0426 6.0663 6.1339 6.1645 6.1903 6.2234 6.2540 6.3256 6.3968 6.4648 6.4822</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="159">0.0725 0.0892 0.4538 0.1317 0.9879 0.4666 0.4020 0.6277 0.4830 0.8843 3.1443 0.5690 0.7408 0.3378 1.4261 0.7479 0.1087 0.6396 1.0401 4.4745 1.2040 2.1021 1.3241 5.0064 0.7837 0.7827 0.4978 5.4780 1.0369 0.8393 7.4718 11.6597 0.3330 1.3083 5.7204 11.9006 6.4507 2.7064 12.8512 9.8866 2.4953 5.7476 83.1058 1.2143 58.2553 2.8495 0.4306 5.3776 3.2767 1.7589 4.2958 3.5005 4.3719 2.5177 1.5832 4.8590 4.9562 5.9397 4.6632 2.8854 0.5234 20.2941 0.1017 10.1208 5.2335 3.9882 19.0443 8.3700 14.0044 3.0044 5.7935 6.2255 4.7979 6.2875 36.3201 6.4093 9.6788 12.0932 5.0130 8.3649 4.2520 0.0760 0.7474 6.4923 30.8734 16.3860 3.6169 11.9923 12.6968 17.4066 4.0066 6.7346 1.5102 2.6784 4.7573 4.1064 21.8405 10.0516 51.7034 1.8972 5.6270 15.2549 1.9317 10.6107 3.0366 7.1105 17.7092 1.4766 4.3634 32.2288 3.5605 3.0665 7.7641 9.1176 9.5818 5.0395 6.9823 14.4090 2.1678 11.7611 13.7591 12.8598 8.4829 9.3786 146.8745 13.1167 1.4777 32.4972 38.9927 44.9936 80.1683 240.9350 121.9205 43.3381 10.9333 39.5008 28.8781 29.2878 23.1965 55.8582 8.8723 31.3977 50.3500 61.8578 38.0937 45.4875 6.7452 104.7275 33.3093 29.4484 25.9054 16.1407 14.2586 2.6575 11.9276 25.7987 32.6084 38.1601 26.7225</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="55">7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
