<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216314</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.40282"
                        y3="2.67368"
                        z3="0.43275"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.8369"
                        y3="0.18347"
                        z3="0.57797"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.00483"
                        y3="0.45627"
                        z3="0.95406"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.06077"
                        y3="-0.29157"
                        z3="1.30693"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.14321"
                        y3="0.4747"
                        z3="-0.86396"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.5872"
                        y3="-1.57733"
                        z3="0.64758"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.65583"
                        y3="-0.80002"
                        z3="-1.55248"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.89529"
                        y3="-1.35217"
                        z3="-0.83771"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.27099"
                        y3="1.39821"
                        z3="1.24286"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81122"
                        y3="1.5880"
                        z3="0.80518"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.35317"
                        y3="0.36742"
                        z3="0.46574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.35334"
                        y3="1.19925"
                        z3="1.01418"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.64764"
                        y3="-0.60427"
                        z3="-0.52092"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.67673"
                        y3="1.05604"
                        z3="0.54459"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.98182"
                        y3="-0.75279"
                        z3="-0.9425"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.97535"
                        y3="0.08137"
                        z3="-0.41314"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.00511"
                        y3="2.20998"
                        z3="2.05662"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.56853"
                        y3="-1.46437"
                        z3="-1.10034"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.7788"
                        y3="1.93115"
                        z3="1.05443"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.36404"
                        y3="-1.78528"
                        z3="-1.95689"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.77084"
                        y3="-0.50581"
                        z3="2.35841"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.86516"
                        y3="0.47442"
                        z3="1.33827"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.88159"
                        y3="1.29622"
                        z3="-0.98731"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.20277"
                        y3="0.81501"
                        z3="-1.35201"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.83192"
                        y3="-2.38173"
                        z3="0.75326"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.49002"
                        y3="-1.92455"
                        z3="1.18234"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.88438"
                        y3="-0.58157"
                        z3="-2.61184"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.8558"
                        y3="-1.56681"
                        z3="-1.55725"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.2166"
                        y3="-2.29977"
                        z3="-1.30828"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.74389"
                        y3="-0.6509"
                        z3="-0.94964"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.29815"
                        y3="1.27619"
                        z3="2.3483"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.82177"
                        y3="2.3403"
                        z3="1.02053"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.47085"
                        y3="-0.44698"
                        z3="1.10785"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.00197"
                        y3="-0.02984"
                        z3="-0.75816"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.87561"
                        y3="2.62166"
                        z3="2.57635"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.46238"
                        y3="3.05605"
                        z3="1.59064"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.34042"
                        y3="1.78979"
                        z3="2.82348"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.76514"
                        y3="-1.71415"
                        z3="-2.15203"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.48288"
                        y3="-2.41073"
                        z3="-0.54878"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.4187"
                        y3="-0.97974"
                        z3="-1.08738"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.90928"
                        y3="1.81888"
                        z3="2.13992"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.56316"
                        y3="2.99111"
                        z3="0.85333"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.74608"
                        y3="1.7063"
                        z3="0.58802"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.04257"
                        y3="-2.78895"
                        z3="-1.64618"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.44827"
                        y3="-1.83145"
                        z3="-2.12089"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.90059"
                        y3="-1.57351"
                        z3="-2.93109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <formula concise="C17H26N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19469999999984</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/C17H26N2O/c1-12-10-13(2)15(4)17(14(12)3)18-16(20)11-19-8-6-5-7-9-19/h10,18H,5-9,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,8,6,7,4,5,16,9,14,15,12,13,10,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:46O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s11;s11;s12;s13;s14s15;s12;s13;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-18022.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=000216314.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 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 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="46">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">10 4 5 9 10 11 33 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 31 32 12 13 14 17 15 18 16 19 16 20 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2183 1.5016 1.5026 1.496 1.3976 1.4459 1.028 1.5379 1.1116 1.1112 1.5368 1.1115 1.1128 1.5335 1.1085 1.1053 1.5336 1.1055 1.1082 1.1057 1.1065 1.5357 1.1125 1.1137 1.4118 1.4158 1.4115 1.4932 1.4071 1.4967 1.3987 1.4968 1.4011 1.497 1.0887 1.0942 1.1079 1.0984 1.0987 1.0987 1.0998 1.0991 1.1002 1.0971 1.0987 1.0975 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 4 5 10 10 11 2 2 2 6 6 21 2 2 2 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 2 2 2 10 10 31 1 1 3 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 12 12 12 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 15 15 15 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 9 9 11 33 33 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 3 9 9 12 13 13 14 17 17 15 18 18 16 19 19 16 20 20 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">111.1624 110.453 110.2578 123.7596 117.7685 114.9819 109.5942 107.9144 112.682 109.4941 109.9144 107.1572 109.7043 112.6552 107.9295 109.9847 109.8196 106.6617 111.1782 109.4269 109.5621 109.6198 110.526 106.4079 111.0641 109.5346 109.5762 110.5272 109.6544 106.3703 109.9925 110.1657 110.1876 110.1847 110.1502 106.0948 109.4667 110.0802 114.2723 108.6602 107.9781 106.205 124.1103 121.0573 114.709 119.8675 118.223 121.8553 118.3728 120.3201 121.305 118.586 120.9478 120.465 119.9115 121.1778 118.9106 119.757 121.1927 119.0495 121.4775 119.3063 119.2158 113.6241 109.7267 111.6912 107.5867 107.0819 106.818 111.8519 110.9077 112.9176 107.377 105.7882 107.6766 111.3529 110.8974 112.6145 107.5906 107.1138 107.0096 111.3272 112.4879 111.0969 107.0296 107.6504 106.9852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 11 11 33 33 10 10 33 33 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 31 31 32 32 3 3 13 13 3 3 12 12 11 11 17 17 11 11 11 14 14 14 11 11 18 18 11 11 11 15 15 15 12 12 19 19 12 12 12 16 16 16 13 13 20 20 13 13 13 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">6 21 22 6 21 22 7 23 24 7 23 24 10 31 32 10 31 32 1 9 1 9 12 13 12 13 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 1 3 1 3 1 3 14 17 14 17 15 18 15 18 16 19 16 19 35 36 37 35 36 37 16 20 16 20 38 39 40 38 39 40 15 34 15 34 41 42 43 41 42 43 14 34 14 34 44 45 46 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-59.9277 -179.094 62.799 177.345 58.1788 -59.9283 60.0359 -62.8427 179.6667 -177.1244 59.997 -57.4936 -161.0852 -41.7098 77.683 75.6607 -164.9639 -45.5711 11.313 -172.6992 169.1411 -14.871 -65.0849 117.5441 136.5315 -40.8395 57.3422 -63.8882 179.8038 175.5306 54.3002 -62.0078 -67.0124 171.7573 55.4492 -57.3905 -179.7589 63.9088 67.0534 -55.315 -171.6473 -175.8578 61.7737 -54.5586 -55.0995 -176.7519 66.5241 66.0178 -55.6346 -172.3586 -177.0022 61.3454 -55.3786 55.0764 176.7175 -66.5695 176.8675 -61.4914 55.2215 -66.177 55.4641 172.1771 -132.2106 51.667 107.5427 -68.5797 -7.2455 176.632 -177.9802 2.5292 -0.7075 179.802 176.1798 -3.4191 -1.1361 179.265 1.8035 -178.2658 -178.7112 1.2194 -166.0304 73.4931 -44.7638 14.4943 -105.9822 135.7608 1.8852 -178.4433 -178.5138 1.1576 -147.1798 92.9751 -27.9831 33.2287 -86.6163 152.4255 -1.0751 179.1486 178.9927 -0.7837 -60.2496 59.526 179.4106 119.6817 -120.5427 -0.658 -0.8147 178.9619 179.5068 -0.7166 55.2594 175.3849 -64.7083 -125.0668 -4.9414 114.9654</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">260</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 14878 NPrTT= 74418 LenC2= 13155 LenP2D= 41280.</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= 252 RedAO= T EigKep= 2.85D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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 24 out of a maximum of 260</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="132">0.00082 0.00174 0.00209 0.00490 0.00534 0.00568 0.00733 0.00809 0.00895 0.01204 0.01460 0.01514 0.01526 0.01530 0.01671 0.01731 0.01942 0.02004 0.02052 0.02093 0.02130 0.02581 0.02990 0.03947 0.04012 0.04268 0.04401 0.04511 0.04880 0.04966 0.05251 0.05509 0.05825 0.06035 0.06478 0.06635 0.07084 0.07106 0.07130 0.07157 0.07200 0.07218 0.07363 0.07436 0.07925 0.07979 0.07987 0.08477 0.08772 0.09035 0.09177 0.09789 0.11984 0.12318 0.14239 0.14702 0.14971 0.15710 0.15893 0.15938 0.15947 0.15978 0.15997 0.16000 0.16001 0.16003 0.16011 0.16021 0.16060 0.16249 0.16422 0.18165 0.21163 0.21415 0.23490 0.24004 0.24300 0.24758 0.24930 0.24964 0.25006 0.25385 0.27478 0.27609 0.28109 0.28238 0.28777 0.30257 0.31501 0.31586 0.32212 0.32246 0.32330 0.32387 0.32437 0.32461 0.32521 0.32670 0.32714 0.32764 0.32789 0.32961 0.32980 0.33034 0.33068 0.33089 0.33205 0.33599 0.33636 0.33726 0.33739 0.33771 0.33819 0.33860 0.33927 0.33983 0.34132 0.34284 0.34835 0.35029 0.37729 0.39588 0.40709 0.41983 0.43537 0.44258 0.45300 0.45589 0.46470 0.49711 0.57231 0.86152</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.87099161D-10.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00008363 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="250">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 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 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</array>
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                  <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">0.000006 0.000001 0.000407 0.000084</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>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.054405e-09</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>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">10 4 5 9 10 11 33 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 31 32 12 13 14 17 15 18 16 19 16 20 34 35 36 37 38 39 40 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.2663 1.49 1.4915 1.4837 1.3844 1.4355 1.0363 1.5419 1.1058 1.1196 1.5412 1.1195 1.1058 1.5464 1.1076 1.1067 1.5461 1.1067 1.1077 1.1061 1.1097 1.5486 1.1071 1.1115 1.4253 1.4281 1.4255 1.5157 1.4211 1.5204 1.4136 1.5203 1.4156 1.5215 1.0974 1.1022 1.1058 1.1053 1.101 1.1096 1.1054 1.1075 1.1058 1.1035 1.1065 1.1034 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 4 5 10 10 11 2 2 2 6 6 21 2 2 2 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 2 2 2 10 10 31 1 1 3 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 12 12 12 35 35 36 13 13 13 38 38 39 14 14 14 41 41 42 15 15 15 44 44 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 9 9 11 33 33 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 3 9 9 12 13 13 14 17 17 15 18 18 16 19 19 16 20 20 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">111.6251 113.7516 111.7249 127.6328 111.1696 120.6667 110.8231 108.2099 110.8847 110.2538 109.1126 107.4982 111.1915 110.2971 108.2427 109.3866 110.5669 107.0667 110.8803 108.8229 109.2958 109.5618 110.6664 107.5335 110.7675 109.2564 109.0237 110.6885 109.6226 107.4051 110.27 110.4319 109.3564 110.4927 109.316 106.902 112.8763 109.1083 113.4597 106.9292 107.1266 106.9817 126.3924 121.4648 112.1071 120.1954 117.459 122.3157 118.1061 120.9201 120.9597 118.8289 119.5657 121.6024 119.3357 121.2937 119.3657 118.7193 121.8713 119.4013 122.6281 118.683 118.6877 111.6329 110.8714 110.7797 108.8084 108.1766 106.3874 111.7923 111.9748 110.8738 107.0297 107.9321 106.9929 111.9119 111.6928 110.7923 106.8852 107.4805 107.8534 112.0132 110.6361 111.9506 107.5845 107.052 107.3617</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 11 11 33 33 10 10 33 33 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 2 2 31 31 32 32 3 3 13 13 3 3 12 12 11 11 17 17 11 11 11 14 14 14 11 11 18 18 11 11 11 15 15 15 12 12 19 19 12 12 12 16 16 16 13 13 20 20 13 13 13 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">6 21 22 6 21 22 7 23 24 7 23 24 10 31 32 10 31 32 1 9 1 9 12 13 12 13 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 1 3 1 3 1 3 14 17 14 17 15 18 15 18 16 19 16 19 35 36 37 35 36 37 16 20 16 20 38 39 40 38 39 40 15 34 15 34 41 42 43 41 42 43 14 34 14 34 44 45 46 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-58.6257 -179.6241 62.7104 173.8231 52.8247 -64.8408 58.5262 -63.0061 -179.8384 -172.8389 65.6288 -51.2036 -147.2673 -28.5393 90.6238 85.2331 -156.0389 -36.8758 0.8397 178.677 172.4256 -9.7371 -55.4559 126.4887 133.6719 -44.3835 56.4325 -64.1407 178.6931 176.2151 55.6419 -61.5243 -65.9415 173.4853 56.3191 -55.9275 -178.1158 64.7801 66.1347 -56.0536 -173.1576 -176.1976 61.6141 -55.49 -54.0905 -176.4912 66.1402 66.0434 -56.3573 -173.7259 -175.5492 62.0501 -55.3185 53.7256 176.0906 -66.5294 175.0734 -62.5616 54.8184 -66.6259 55.739 173.1191 -158.259 23.7819 81.7528 -96.2063 -32.6568 149.3842 179.2903 -2.0638 -2.7515 175.8944 178.9808 -1.6418 0.9696 -179.653 2.3327 -178.4759 -176.3126 2.8787 -155.6221 82.884 -34.9968 22.985 -98.5088 143.6104 1.2073 -179.8349 -178.1569 0.8009 -167.0464 72.8577 -46.5593 12.3132 -107.7827 132.8003 -0.2104 179.3871 -179.4175 0.18 -64.7577 55.0405 175.3045 114.4334 -125.7685 -5.5044 -1.6025 178.8001 179.4134 -0.184 58.1133 178.1441 -62.1491 -122.9358 -2.905</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.402821"
                                 y3="2.673676"
                                 z3="0.432753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.836897"
                                 y3="0.183474"
                                 z3="0.577971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.004828"
                                 y3="0.456271"
                                 z3="0.954062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.060767"
                                 y3="-0.291568"
                                 z3="1.306928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.143205"
                                 y3="0.4747"
                                 z3="-0.863964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.587205"
                                 y3="-1.577328"
                                 z3="0.647579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.655828"
                                 y3="-0.800015"
                                 z3="-1.552475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.895291"
                                 y3="-1.352167"
                                 z3="-0.83771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.270986"
                                 y3="1.398213"
                                 z3="1.242859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.811215"
                                 y3="1.588002"
                                 z3="0.80518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.353171"
                                 y3="0.367419"
                                 z3="0.465744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.353342"
                                 y3="1.199248"
                                 z3="1.014179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.647643"
                                 y3="-0.604268"
                                 z3="-0.520922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.676727"
                                 y3="1.056042"
                                 z3="0.544594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.981815"
                                 y3="-0.752793"
                                 z3="-0.942504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.975353"
                                 y3="0.081367"
                                 z3="-0.413136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.005111"
                                 y3="2.209975"
                                 z3="2.05662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.568533"
                                 y3="-1.464365"
                                 z3="-1.100335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.778803"
                                 y3="1.931145"
                                 z3="1.054432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.364038"
                                 y3="-1.785283"
                                 z3="-1.956891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.77084"
                                 y3="-0.50581"
                                 z3="2.35841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.865161"
                                 y3="0.474417"
                                 z3="1.338268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.881591"
                                 y3="1.296222"
                                 z3="-0.987314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.202769"
                                 y3="0.815006"
                                 z3="-1.352006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.831923"
                                 y3="-2.381728"
                                 z3="0.753255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.490022"
                                 y3="-1.924546"
                                 z3="1.182335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.884382"
                                 y3="-0.581574"
                                 z3="-2.611844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.855804"
                                 y3="-1.566805"
                                 z3="-1.557247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.216596"
                                 y3="-2.299774"
                                 z3="-1.308278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.743891"
                                 y3="-0.650897"
                                 z3="-0.949644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.298152"
                                 y3="1.27619"
                                 z3="2.3483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.821767"
                                 y3="2.340299"
                                 z3="1.020529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.470851"
                                 y3="-0.446976"
                                 z3="1.107852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.001975"
                                 y3="-0.029835"
                                 z3="-0.758158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.875607"
                                 y3="2.621657"
                                 z3="2.576345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.46238"
                                 y3="3.056052"
                                 z3="1.590642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.340419"
                                 y3="1.789786"
                                 z3="2.823476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.765142"
                                 y3="-1.714149"
                                 z3="-2.15203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.482878"
                                 y3="-2.410725"
                                 z3="-0.548784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.418699"
                                 y3="-0.979737"
                                 z3="-1.087377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.909279"
                                 y3="1.818877"
                                 z3="2.139922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.563162"
                                 y3="2.99111"
                                 z3="0.853326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.746083"
                                 y3="1.706302"
                                 z3="0.58802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.042568"
                                 y3="-2.788953"
                                 z3="-1.646179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.448269"
                                 y3="-1.831449"
                                 z3="-2.120894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.90059"
                                 y3="-1.573506"
                                 z3="-2.931091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" 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 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C17H26N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19469999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26N2O/c1-12-10-13(2)15(4)17(14(12)3)18-16(20)11-19-8-6-5-7-9-19/h10,18H,5-9,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,8,6,7,4,5,16,9,14,15,12,13,10,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:46O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s11;s11;s12;s13;s14s15;s12;s13;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.485243 0.000000 2.312368 2.869926 0.000000 4.789303 1.501633 4.139374 0.000000 3.745220 1.502602 3.626978 2.478277 0.000000 5.968773 2.483716 5.022712 1.537874 2.929286 0.000000 5.156521 2.485297 4.603345 2.932351 1.536791 2.512353 0.000000 6.164720 2.932462 5.513395 2.533924 2.531390 1.533525 1.533633 0.000000 2.402731 1.495969 2.471059 2.462271 2.460151 3.817469 3.816266 4.333628 0.000000 1.218267 2.475421 1.397584 3.787364 3.076306 4.929731 4.399203 5.293709 1.535745 0.000000 2.898865 4.195605 1.445860 5.518386 4.690099 6.253253 5.525050 6.610541 3.847201 2.507909 0.000000 3.179376 5.306661 2.473175 6.591588 5.853582 7.484314 6.833366 7.904549 4.634252 3.195189 1.411759 0.000000 3.982313 4.683930 2.455806 6.002063 4.922812 6.417598 5.406406 6.593155 4.740939 3.551137 1.415768 2.471278 0.000000 4.389984 6.571894 3.752497 7.890882 6.988095 8.673973 7.849141 9.010534 5.998329 4.526865 2.424733 1.411512 2.830042 0.000000 5.008771 6.086530 3.738828 7.407472 6.247302 7.778064 6.665778 7.900571 6.082315 4.787567 2.427039 2.834440 1.407056 2.442590 0.000000 5.157907 6.884727 4.225118 8.226599 7.143656 8.785999 7.765942 8.995755 6.594934 5.163863 2.780305 2.432654 2.428981 1.398719 1.401132 0.000000 2.941105 5.453270 2.886341 6.604137 6.168156 7.732250 7.357434 8.287433 4.427886 3.143985 2.520104 1.493157 3.832945 2.532209 4.327435 3.809530 0.000000 4.518547 4.138724 2.870215 5.347970 4.194382 5.445144 4.300118 5.471283 4.663451 3.853782 2.534501 3.840774 1.496651 4.326559 2.520947 3.803676 5.052811 0.000000 5.271344 7.828171 5.006841 9.118235 8.280078 10.009846 9.241115 10.389824 7.072414 5.606084 3.811397 2.533802 4.325994 1.496767 3.797426 2.494187 2.962346 5.822275 0.000000 6.307293 6.982344 4.984724 8.246904 6.974685 8.369515 7.100199 8.346057 7.219871 6.036624 3.814036 4.330842 2.530378 3.798464 1.497034 2.498253 5.823834 2.941347 4.988132 0.000000 5.016058 2.125400 4.132873 1.111563 3.426225 2.177509 3.923622 3.492262 2.668205 3.944103 5.531745 6.497675 6.136791 7.822759 7.520331 8.248015 6.389693 5.631332 8.985294 8.435956 0.000000 5.056597 2.185533 4.875529 1.111200 2.795525 2.182652 3.382759 2.841161 2.755403 4.237774 6.280159 7.262038 6.858335 8.598375 8.263353 9.020898 7.122417 6.263441 9.757493 9.147898 1.788595 0.000000 4.001976 2.186255 4.416305 2.795841 1.111453 3.380541 2.182793 2.839707 2.752839 3.567265 5.511514 6.549028 5.865306 7.715737 7.162877 7.971018 6.689824 5.238055 8.920442 7.933151 3.801770 2.655392 0.000000 3.143220 2.127384 3.205867 3.427330 1.112840 3.925193 2.181711 3.494398 2.660471 2.680932 4.018614 5.148264 4.186969 6.182529 5.431905 6.291971 5.592041 3.597080 7.468538 6.173875 4.239173 3.800251 1.784100 0.000000 6.117072 2.757002 4.768775 2.174326 3.353940 1.108457 2.801645 2.172997 4.118761 4.988600 5.875855 7.151851 5.899876 8.260849 7.208055 8.269272 7.540124 4.862239 9.635154 7.712489 2.469681 3.093119 4.069320 4.159973 0.000000 6.898198 3.442103 5.983958 2.173686 3.930810 1.105261 3.479659 2.182179 4.626725 5.862719 7.252303 8.444212 7.455902 9.660223 8.812489 9.806250 8.604398 6.490642 10.969571 9.395132 2.520228 2.483906 4.203305 4.973335 1.772686 0.000000 5.655748 3.443464 5.370637 3.933445 2.172589 3.479845 1.105539 2.182499 4.623996 5.082073 6.148504 7.431593 5.914032 8.355552 7.068286 8.188360 8.017071 4.784604 9.736843 7.376820 4.972128 4.204810 2.482987 2.522984 3.816700 4.333295 0.000000 5.287618 2.760976 4.304367 3.358819 2.175082 2.803412 1.108164 2.173318 4.119944 4.440069 5.054620 6.434165 4.720326 7.346497 5.926071 7.119703 7.138109 3.456204 8.794529 6.236496 4.158770 4.072850 3.094186 2.478226 2.637295 3.817380 1.772238 0.000000 7.137144 3.922681 6.314784 3.494014 3.492001 2.177943 2.178281 1.105726 5.372153 6.244108 7.309098 8.656843 7.114243 9.684308 8.351101 9.537454 9.154967 5.848835 11.108154 8.620480 4.330487 3.850175 3.849213 4.334388 2.484744 2.533518 2.535013 2.484465 0.000000 6.441338 3.388273 6.147094 2.837982 2.835115 2.178834 2.178451 1.106540 4.589879 5.694152 7.308117 8.534918 7.404104 9.689914 8.726304 9.761545 8.790293 6.366407 11.018637 9.233404 3.854504 2.696857 2.694597 3.853610 3.090512 2.496391 2.495093 3.090164 1.767895 0.000000 3.035551 2.149032 2.806332 2.578591 3.416891 4.034201 4.622765 4.878940 1.112487 2.165509 4.207379 4.839648 5.228561 6.245078 6.544021 6.957729 4.413061 5.255626 7.224012 7.743880 2.311804 2.872723 3.692425 3.730155 4.275159 4.668214 5.529054 4.862807 5.888582 5.144241 0.000000 2.511557 2.201813 3.389561 2.922990 2.671160 4.313197 4.144584 4.624593 1.113695 2.157463 4.650822 5.299414 5.569755 6.641254 6.863110 7.304725 4.938544 5.519752 7.611650 8.009347 3.284966 2.785307 2.498951 2.887663 4.836258 5.033356 4.781279 4.680977 5.717414 4.622515 1.780302 0.000000 3.193565 2.505277 1.027951 3.598789 3.446596 4.293474 4.164860 4.917342 2.581363 2.085328 2.098237 3.270305 2.676875 4.447328 4.027206 4.728772 3.753657 2.644142 5.763435 5.088230 3.529488 4.495778 4.365960 3.262367 3.894330 5.232670 5.050391 3.747635 5.638496 5.663905 2.801257 3.647373 0.000000 6.159469 7.954788 5.313763 9.298730 8.161477 9.814439 8.728211 9.985528 7.677197 6.233346 3.869046 3.415711 3.411422 2.152341 2.153532 1.088742 4.681978 4.672298 2.679689 2.683542 9.322115 10.099982 8.984914 7.278375 9.265718 10.836856 9.094389 8.046460 10.482101 10.765501 8.040375 8.366134 5.797226 0.000000 3.917369 6.524641 3.951911 7.629652 7.257496 8.777538 8.450718 9.371974 5.455494 4.218782 3.442969 2.176320 4.637623 2.687184 4.876525 4.074250 1.094239 5.961220 2.532821 6.341129 7.348728 8.127913 7.753462 6.669770 8.564373 9.622628 9.103595 8.214552 10.236920 9.871067 5.350707 5.912681 4.771977 4.761382 0.000000 2.228428 5.268870 3.052342 6.464689 5.822361 7.678220 7.137541 8.108592 4.099684 2.818041 2.916517 2.138655 4.229772 3.161896 4.820043 4.379373 1.107943 5.336149 3.542824 6.296016 6.376748 6.838590 6.188771 5.207186 7.635464 8.562065 7.712398 7.065885 9.038658 8.492636 4.228895 4.380782 4.030096 5.250552 1.776941 0.000000 3.087993 5.007245 2.661327 5.983708 5.952273 7.156026 7.128710 7.884176 3.961556 2.956986 2.753578 2.155993 4.124425 3.345149 4.831304 4.509682 1.098382 5.155735 3.869365 6.303020 5.622367 6.515003 6.483449 5.562286 6.959919 7.946353 7.903455 6.932945 8.763010 8.389328 3.705236 4.569188 3.350697 5.435634 1.763487 1.771492 0.000000 5.224773 4.901894 3.866702 6.105532 4.661046 6.041866 4.554128 5.822282 5.516352 4.704699 3.395798 4.586408 2.161286 4.839738 2.701999 4.068548 5.886341 1.098685 6.299130 2.607182 6.509937 6.976555 5.657829 3.980598 5.478992 7.091497 4.807518 3.672428 6.069272 6.704010 6.211189 6.274520 3.709479 4.767656 6.753577 6.103159 6.112623 0.000000 5.253476 4.361233 3.273541 5.345952 4.644728 5.275564 4.553095 5.488964 5.030086 4.415621 3.082979 4.355846 2.149591 4.838866 3.024639 4.292587 5.518713 1.098700 6.314832 3.267266 5.493141 6.362903 5.743027 4.273547 4.507067 6.237682 5.164782 3.588314 5.750926 6.483081 5.451657 5.996303 2.740502 5.112212 6.388775 5.951657 5.454522 1.770675 0.000000 3.957079 3.158184 2.529996 4.412588 3.096487 4.554517 3.275305 4.498990 3.809936 3.213896 2.714137 4.104720 2.175228 4.855949 3.411156 4.570365 5.092527 1.099845 6.330451 3.964096 4.830622 5.269662 4.145072 2.544413 4.123543 5.635829 3.807032 2.550472 4.981075 5.337113 4.519450 4.608757 2.259554 5.513112 6.102897 5.195944 5.104853 1.753376 1.775007 0.000000 5.644778 8.069540 5.235590 9.252545 8.699002 10.195318 9.687799 10.726202 7.248302 5.878681 4.189929 2.860778 4.856953 2.155498 4.453084 3.226339 2.931568 6.334116 1.099053 5.671121 8.988680 9.898985 9.345168 7.986397 9.796762 11.093947 10.279587 9.242749 11.462404 11.363768 7.230836 7.829048 5.928327 3.438778 2.229516 3.703164 3.633848 6.933758 6.686681 6.828986 0.000000 4.993860 7.919565 5.225140 9.238716 8.286706 10.229476 9.365485 10.544477 7.028132 5.554724 4.163894 2.849552 4.828618 2.150714 4.443250 3.227391 2.932868 6.294848 1.100214 5.670022 9.162386 9.770475 8.807636 7.441555 9.967691 11.195465 9.804717 9.034739 11.327385 11.079272 7.228660 7.415436 6.101353 3.451890 2.439904 3.187899 3.963678 6.752524 6.913353 6.659797 1.774614 0.000000 6.226471 8.717032 5.896570 10.034073 9.090904 10.842629 9.962895 11.163592 8.049666 6.561959 4.594043 3.456791 4.833808 2.169553 4.003852 2.603500 4.050351 6.301642 1.097144 4.933749 9.929730 10.708824 9.764320 8.230575 10.415253 11.823127 10.402854 9.450284 11.824759 11.829637 8.245805 8.602155 6.599780 2.319496 3.609840 4.601868 4.941063 6.634541 6.778168 6.930101 1.766724 1.766471 0.000000 6.784761 6.953436 5.155517 8.087963 7.037548 8.058709 6.988073 8.107255 7.356137 6.326021 4.156557 4.843375 2.825751 4.470529 2.155179 3.260248 6.306847 2.858903 5.708514 1.098744 8.226300 9.060281 8.066395 6.370920 7.292581 9.030658 7.334008 6.024313 8.280535 9.069636 7.810540 8.234742 5.041196 3.498655 6.865296 6.865718 6.621176 2.568610 2.810577 3.945363 6.249101 6.478338 5.701575 0.000000 7.095797 8.026047 5.875295 9.301876 8.032974 9.453508 8.189221 9.443431 8.178871 6.922191 4.594056 4.837616 3.450998 4.004711 2.168545 2.607480 6.305058 4.028479 4.934477 1.097536 9.453848 10.199157 8.969610 7.199390 8.782091 10.473281 8.440159 7.330567 9.710267 10.326938 8.668640 8.951282 6.044775 2.325823 6.660891 6.824859 6.871599 3.685126 4.304813 5.047866 5.629562 5.667121 4.640929 1.765832 0.000000 6.345591 6.951205 5.258884 8.250131 6.707877 8.299034 6.744293 8.075085 7.279984 6.142666 4.207159 4.853123 2.884131 4.426884 2.152823 3.199034 6.324071 2.966828 5.629801 1.099409 8.580605 9.095510 7.616534 5.851732 7.717147 9.351250 6.864524 5.918071 8.309615 8.916524 7.938492 7.979883 5.380404 3.394168 6.923284 6.629278 6.845503 2.277467 3.495948 3.843114 6.423260 6.158058 5.589107 1.774392 1.765861 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6177406 0.1826562 0.1513813</array>
                  </module>
               </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8937 2.2304 3.6321</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0097 -11.3239 0.3142 -0.8937 2.2304 3.6321</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.2434 -112.3140 -44.6508 -10.3938 -13.7954 -16.1415 1.4758 -25.0169 -14.1572 -9.3983</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6947.9650 -1665.9556 -1135.0690 396.3739 59.6098 405.1696 -417.7849 22.9924 -405.2595 -1451.2951 -1383.7871 -454.7921 -99.4557 -2.0947 146.1045</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.295275"
                                 y3="3.055685"
                                 z3="0.35128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.825748"
                                 y3="0.387831"
                                 z3="0.496941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.140255"
                                 y3="0.697415"
                                 z3="0.472866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.898728"
                                 y3="-0.097791"
                                 z3="1.409553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.241907"
                                 y3="0.306519"
                                 z3="-0.933018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.275071"
                                 y3="-1.557509"
                                 z3="1.085232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.605563"
                                 y3="-1.13868"
                                 z3="-1.326116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.703385"
                                 y3="-1.700685"
                                 z3="-0.393719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.311272"
                                 y3="1.735628"
                                 z3="0.843389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.808167"
                                 y3="1.909348"
                                 z3="0.513602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.255941"
                                 y3="0.473948"
                                 z3="0.225026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.239222"
                                 y3="1.120756"
                                 z3="1.028957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.601871"
                                 y3="-0.44149"
                                 z3="-0.815122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.612811"
                                 y3="0.879073"
                                 z3="0.734033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.975492"
                                 y3="-0.701109"
                                 z3="-1.070656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.95069"
                                 y3="-0.022307"
                                 z3="-0.301117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.835403"
                                 y3="2.01519"
                                 z3="2.184031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.501211"
                                 y3="-1.102307"
                                 z3="-1.629608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.721171"
                                 y3="1.557801"
                                 z3="1.522886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.421785"
                                 y3="-1.666184"
                                 z3="-2.159009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.529854"
                                 y3="-0.01948"
                                 z3="2.449113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.812912"
                                 y3="0.543369"
                                 z3="1.327534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.120295"
                                 y3="0.974841"
                                 z3="-1.120452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.409892"
                                 y3="0.681288"
                                 z3="-1.557517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.397989"
                                 y3="-2.204769"
                                 z3="1.281642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.0885"
                                 y3="-1.884206"
                                 z3="1.760827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.941246"
                                 y3="-1.156644"
                                 z3="-2.38049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.698688"
                                 y3="-1.770936"
                                 z3="-1.256286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.911139"
                                 y3="-2.760071"
                                 z3="-0.634744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.647291"
                                 y3="-1.141073"
                                 z3="-0.559108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.423039"
                                 y3="1.897182"
                                 z3="1.932953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.855367"
                                 y3="2.56101"
                                 z3="0.33533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.804285"
                                 y3="-0.097264"
                                 z3="0.509951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.011415"
                                 y3="-0.208154"
                                 z3="-0.512321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.632927"
                                 y3="2.08553"
                                 z3="2.941573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.59156"
                                 y3="3.033179"
                                 z3="1.827478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.924078"
                                 y3="1.630986"
                                 z3="2.677476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.899011"
                                 y3="-1.595444"
                                 z3="-2.530077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.038735"
                                 y3="-1.8768"
                                 z3="-1.046643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.250252"
                                 y3="-0.358715"
                                 z3="-1.952646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.727337"
                                 y3="1.24035"
                                 z3="2.583894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.611843"
                                 y3="2.658145"
                                 z3="1.517491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.710042"
                                 y3="1.313996"
                                 z3="1.098207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.008444"
                                 y3="-2.681412"
                                 z3="-2.008076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.52161"
                                 y3="-1.752994"
                                 z3="-2.174664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.102389"
                                 y3="-1.331844"
                                 z3="-3.165079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" 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 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C17H26N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19469999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26N2O/c1-12-10-13(2)15(4)17(14(12)3)18-16(20)11-19-8-6-5-7-9-19/h10,18H,5-9,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,8,6,7,4,5,16,9,14,15,12,13,10,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:46O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s11;s11;s12;s13;s14s15;s12;s13;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.679940 0.000000 2.366486 2.703386 0.000000 4.904000 1.489958 3.954220 0.000000 4.229654 1.491503 3.427763 2.466277 0.000000 6.136695 2.496191 4.749356 1.541946 2.935194 0.000000 5.600390 2.502376 4.314620 2.941646 1.541225 2.537372 0.000000 6.527596 2.946301 5.227237 2.543331 2.540793 1.546366 1.546100 0.000000 2.459464 1.483668 2.434849 2.490378 2.462531 3.841842 3.826695 4.365877 0.000000 1.266292 2.527038 1.384395 3.792479 3.253438 4.936120 4.527744 5.387790 1.548632 0.000000 3.014561 4.091642 1.435522 5.319831 4.647551 5.954735 5.351714 6.373808 3.833956 2.530651 0.000000 3.259889 5.145303 2.479993 6.269301 5.878359 7.043599 6.694247 7.627865 4.595596 3.189679 1.425309 0.000000 4.146070 4.691811 2.447656 5.943391 4.902612 6.276567 5.278690 6.443555 4.775269 3.619425 1.428147 2.499491 0.000000 4.489686 6.461623 3.766525 7.604854 7.077714 8.263108 7.773061 8.779868 5.986686 4.544789 2.445005 1.425530 2.861406 0.000000 5.180089 6.107171 3.747827 7.332826 6.300025 7.612617 6.600532 7.773194 6.127898 4.862143 2.452837 2.875701 1.421103 2.481945 0.000000 5.284683 6.835584 4.225266 8.034018 7.227784 8.481860 7.706742 8.815811 6.603968 5.200171 2.790119 2.450471 2.440668 1.413571 1.415617 0.000000 2.996898 5.217365 2.927087 6.159932 6.197954 7.163060 7.202232 7.950362 4.366966 3.128898 2.559082 1.515677 3.883907 2.559772 4.389883 3.847310 0.000000 4.674100 4.220352 2.840928 5.441049 4.059675 5.512752 4.118134 5.382685 4.698899 3.921465 2.548306 3.876939 1.520368 4.381178 2.568162 3.850999 5.103204 0.000000 5.364797 7.705672 5.047402 8.778182 8.426612 9.530429 9.204474 10.154475 7.067432 5.631681 3.855775 2.568082 4.381036 1.520337 3.857011 2.533253 2.995659 5.901056 0.000000 6.512613 7.092581 5.020108 8.293636 7.056868 8.353352 7.096167 8.314795 7.311269 6.149778 3.867127 4.396432 2.572546 3.858045 1.521532 2.536500 5.910255 3.021254 5.063481 0.000000 4.931535 2.114863 3.988593 1.105841 3.409985 2.186562 3.938362 3.505041 2.672769 3.856703 5.300365 6.049729 6.096550 7.400443 7.427848 7.970088 5.744226 5.835920 8.451339 8.501276 0.000000 5.260593 2.159374 4.752674 1.119619 2.763015 2.182126 3.365834 2.830280 2.813197 4.308870 6.168575 7.082028 6.834498 8.453268 8.243742 8.931585 6.862939 6.300225 9.589889 9.211315 1.794708 0.000000 4.596377 2.153228 4.296086 2.756910 1.119532 3.361815 2.184999 2.833121 2.776334 3.809675 5.564631 6.714515 5.902746 7.952938 7.291193 8.173519 6.890013 5.092358 9.246546 8.058324 3.752211 2.580411 0.000000 3.708487 2.116565 3.045319 3.409853 1.105757 3.933856 2.189854 3.505471 2.624064 2.891917 4.081517 5.338281 4.231552 6.446959 5.581256 6.521548 5.813864 3.414811 7.817239 6.315131 4.218823 3.757265 1.789603 0.000000 6.177765 2.768536 4.437299 2.169437 3.351962 1.107607 2.824896 2.182886 4.110930 4.921689 5.472753 6.549895 5.701244 7.678625 6.958130 7.827602 6.783123 4.989445 8.951866 7.657511 2.481101 3.091339 4.049901 4.167311 0.000000 7.025976 3.446680 5.727891 2.174909 3.932681 1.106718 3.504872 2.196374 4.653803 5.853876 6.940569 7.953674 7.312866 9.187101 8.628151 9.456491 7.957689 6.584169 10.398734 9.372171 2.525929 2.481293 4.172929 4.976756 1.786114 0.000000 6.204788 3.450992 5.101638 3.935404 2.173728 3.504762 1.106666 2.196382 4.627683 5.252833 6.038071 7.416810 5.804134 8.420699 7.054392 8.239730 8.016549 4.505796 9.881398 7.383963 4.978699 4.171245 2.482536 2.529886 3.847714 4.358445 0.000000 5.626449 2.783922 3.953265 3.368413 2.171499 2.830767 1.107722 2.183522 4.105450 4.500118 4.782560 6.161751 4.522926 7.128740 5.777137 6.941489 6.835825 3.290256 8.594102 6.187573 4.181915 4.062275 3.094950 2.487478 2.668016 3.850584 1.784696 0.000000 7.490091 3.941935 5.995193 3.505975 3.504180 2.192956 2.193497 1.106144 5.399583 6.321119 7.016477 8.303998 6.915754 9.368812 8.162616 9.281091 8.732951 5.747300 10.774079 8.541521 4.350743 3.843554 3.848495 4.353239 2.504100 2.556826 2.561112 2.501927 0.000000 6.861899 3.378445 5.896818 2.832232 2.832173 2.181803 2.181046 1.109720 4.622925 5.820043 7.132866 8.356729 7.287340 9.565704 8.649142 9.666408 8.571903 6.241118 10.914378 9.224075 3.845895 2.663260 2.669067 3.846891 3.095024 2.499319 2.495649 3.094681 1.780111 0.000000 2.893302 2.121897 2.963511 2.536045 3.378542 4.010430 4.608292 4.853661 1.107132 2.150004 4.298546 4.812144 5.405664 6.237423 6.702009 7.021390 4.267469 5.499092 7.164012 7.975192 2.272675 2.812620 3.613125 3.696208 4.266232 4.629601 5.498781 4.868503 5.871432 5.083028 0.000000 2.607495 2.179382 3.296019 3.051521 2.615502 4.420421 4.124428 4.701992 1.111494 2.155799 4.612033 5.339503 5.495955 6.695163 6.827674 7.307599 5.071385 5.342985 7.734381 7.968283 3.403225 2.981162 2.497053 2.704565 4.889028 5.174831 4.730303 4.617743 5.786290 4.722317 1.783249 0.000000 3.197711 2.078893 1.036256 3.222555 2.861328 3.809149 3.507542 4.311676 2.396181 2.006619 2.156849 3.319018 2.768375 4.529259 4.141215 4.824234 3.772659 2.700397 5.856274 5.238752 3.345912 4.141007 3.847538 2.731033 3.429925 4.807530 4.395163 3.083753 5.026640 5.068248 2.936514 3.362120 0.000000 6.289628 7.924325 5.322626 9.115724 8.280048 9.519021 8.705197 9.829499 7.696622 6.277250 3.887484 3.438981 3.430907 2.165999 2.167885 1.097399 4.722354 4.731784 2.710149 2.713735 9.042067 10.023335 9.228079 7.547141 8.827393 10.487356 9.194554 7.901991 10.246186 10.699558 8.104499 8.382902 5.905904 0.000000 4.028049 6.217358 3.963825 7.055245 7.258857 8.027339 8.217509 8.903991 5.382370 4.215117 3.445709 2.178048 4.643453 2.699805 4.897008 4.085892 1.102207 5.966759 2.579134 6.380720 6.530961 7.773281 7.958623 6.902443 7.585116 8.762043 9.058465 7.805156 9.653125 9.551322 5.159029 6.094256 4.742552 4.779914 0.000000 2.395791 5.317970 3.207795 6.334105 6.198178 7.486167 7.372900 8.183489 4.228967 2.957695 3.038117 2.171282 4.365405 3.149802 4.925379 4.408220 1.105844 5.499322 3.473325 6.428515 5.994500 6.889583 6.749247 5.744667 7.254628 8.295077 8.116252 7.141102 9.050379 8.690290 4.173561 4.714298 4.156395 5.260828 1.795463 0.000000 2.987939 4.512357 2.620050 5.277855 5.669683 6.303403 6.649620 7.224998 3.720526 2.785770 2.731918 2.169690 4.117378 3.401710 4.867798 4.556948 1.105266 5.118660 3.969427 6.364075 4.755386 5.993188 6.348266 5.472883 5.944883 7.024807 7.551508 6.338137 8.018849 7.832157 3.439239 4.542554 3.266841 5.501233 1.787882 1.770360 0.000000 5.600138 5.193269 3.918538 6.386074 4.828588 6.312133 4.685013 5.996827 5.725577 4.945908 3.464156 4.673396 2.183276 4.913488 2.691008 4.093381 6.011350 1.101033 6.401436 2.550899 6.847689 7.216768 5.812645 4.132581 5.776218 7.371941 4.862408 3.820573 6.221453 6.851660 6.569101 6.291425 3.793090 4.786208 6.818723 6.394690 6.126099 0.000000 5.133168 3.908791 2.990953 4.908902 3.878157 4.753250 3.653107 4.713415 4.667578 4.166691 2.969739 4.299133 2.192101 4.909117 3.235490 4.462114 5.394185 1.109608 6.407470 3.641004 5.278055 5.855485 4.979603 3.525223 4.100374 5.777722 4.186569 2.670301 4.968918 5.677578 5.367108 5.434835 2.485116 5.345456 6.224444 5.918305 5.205827 1.777387 0.000000 4.119252 3.631939 2.647757 4.968283 3.229887 5.183143 3.501285 4.905254 4.056093 3.396727 2.775645 4.156474 2.175127 4.865555 3.361632 4.526437 5.205524 1.105432 6.361400 3.903321 5.499668 5.691326 4.177099 2.429358 4.876144 6.286942 3.800418 2.911034 5.406222 5.628682 4.990787 4.532797 2.537655 5.457321 6.183885 5.402458 5.174552 1.784301 1.780495 0.000000 5.788492 7.882338 5.333354 8.807877 8.760683 9.545541 9.507113 10.317673 7.267508 5.947729 4.266406 2.936468 4.914309 2.189675 4.493769 3.243574 3.020521 6.411067 1.107498 5.713802 8.353834 9.647827 9.595482 8.270664 8.921078 10.333970 10.273024 8.885982 10.920770 11.098764 7.209926 8.018578 6.057169 3.430075 2.286661 3.690461 3.824413 6.989314 6.753730 6.921965 0.000000 5.059437 7.843062 5.245773 8.946320 8.556666 9.845600 9.488296 10.460669 7.016764 5.562824 4.207524 2.869070 4.910066 2.185628 4.545408 3.305947 2.926822 6.398635 1.105775 5.799372 8.621185 9.660971 9.275910 7.916338 9.373419 10.713954 10.144073 8.986349 11.165857 11.135357 7.088105 7.560831 6.159697 3.534893 2.504397 3.059225 4.000029 6.947011 6.983437 6.692031 1.777835 0.000000 6.297239 8.606916 5.915842 9.716920 9.234623 10.389811 9.933452 10.943198 8.036428 6.571397 4.615965 3.476884 4.860002 2.172592 4.030183 2.615173 4.084545 6.356997 1.103476 4.972630 9.432856 10.553625 10.083303 8.566593 9.765838 11.281669 10.552381 9.261057 11.506981 11.737251 8.196579 8.689261 6.691349 2.323536 3.669046 4.522093 5.049755 6.691435 6.915923 6.901505 1.782806 1.785659 0.000000 7.028186 7.052173 5.242694 8.127995 7.010732 7.992578 6.825700 7.939790 7.479336 6.480776 4.244327 4.926637 2.901523 4.534476 2.191219 3.297328 6.403737 2.987143 5.776855 1.106489 8.348758 9.093905 8.060706 6.392896 7.217466 8.966641 7.124731 5.827993 8.038160 8.910325 8.123807 8.207242 5.249303 3.516558 6.882134 7.026776 6.700429 2.429304 3.295004 4.002136 6.278614 6.596316 5.736803 0.000000 7.259902 8.105817 5.894650 9.299914 8.127452 9.383322 8.194410 9.395479 8.244235 7.003288 4.624108 4.871439 3.477538 4.026687 2.171584 2.613696 6.357133 4.109025 4.967199 1.103357 9.445129 10.230932 9.123320 7.372403 8.652757 10.385543 8.486338 7.278492 9.610531 10.314602 8.855758 8.906767 6.189811 2.321599 6.669128 6.892734 6.923642 3.643400 4.699415 4.976342 5.625505 5.753112 4.640095 1.783083 0.000000 6.569575 7.177080 5.278947 8.453744 6.922169 8.517217 6.958141 8.291356 7.401685 6.271401 4.261816 4.934596 2.926873 4.511292 2.191013 3.261407 6.435905 3.029272 5.739993 1.107237 8.787952 9.292577 7.852928 6.084588 7.924030 9.573939 7.089364 6.122809 8.524028 9.131505 8.182108 7.931081 5.503830 3.456036 7.013561 6.801592 6.903539 2.308157 3.827716 3.695562 6.504408 6.334424 5.654726 1.780116 1.781145 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5666627 0.1880589 0.1553594</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= 246 247 247 247 247 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 14878 NPrTT= 74418 LenC2= 13177 LenP2D= 41366.</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= 252 RedAO= T EigKep= 3.11D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 246 246 246 246 246 MxSgAt= 46 MxSgA2= 46.</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">-846.535051781433</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.573420501083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038368719650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.847283011048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273862509966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.890282270927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.957000740122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.910682618136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.020400347209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.006086563668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095403945533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007702690875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001616127206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007901242920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198552045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007963370348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062127428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007966675300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003304952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007890966238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075709062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007891309316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007891215770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007891515557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007891527587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007891528097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007891528195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.007891528207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-847.007891528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.432289471341e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.169756285506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.879693412890e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=516428571.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212178 IEndB=      212178 NGot=   939524096 MDV=   431192538</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192538 LenY=   431128593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.40785880e-01 -1.18044832e+00 1.45287429e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024092760 0.060529004 -0.024455714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011195041 0.011397524 0.008024962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002864700 -0.005132472 -0.006809657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008316565 -0.009087089 0.001089796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012037388 -0.006916822 0.000442310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003170033 -0.003537740 0.005597510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001846944 0.000641366 -0.006931294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003302512 -0.004594826 -0.003183968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001270829 -0.008839344 0.001229182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020202140 -0.049016866 0.025873641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006090838 0.000022204 0.004431383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000654595 0.000173407 0.000270979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001696358 0.003753482 0.002488908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003936486 0.001583609 -0.001029553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006134386 -0.001688993 -0.001751460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339855 -0.000958882 -0.000678143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003375172 0.011536056 0.005252690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008475674 -0.002657557 -0.006276200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005720547 0.006895353 0.003724862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001314213 -0.006262320 -0.006040045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123080 0.001504859 -0.002682899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217311 0.004052294 -0.002292337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003336619 0.002640713 0.003013584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003144389 -0.000398611 0.002238385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095937 0.001756931 -0.000342239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001599581 0.000417693 0.001002534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448116 0.001298403 -0.001040708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000318893 0.000658943 0.001744689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102747 -0.000842190 -0.000310498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000624912 0.002386967 0.000552641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000341064 -0.003546667 -0.003270556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000793673 -0.001316241 -0.003158536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006449184 0.006237553 -0.000551362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004875148 -0.000677614 -0.001474463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005307867 0.000195096 0.001126857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025075 -0.000945252 0.001714136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004532576 -0.002201030 0.002116001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002478971 -0.002435700 -0.002375779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002201509 -0.006915097 0.001603659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001830369 0.001692395 0.002837990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001347579 0.001405182 0.005151906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079139 0.004600959 0.001264707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002547713 -0.002681934 -0.002846281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002214752 -0.005148477 -0.000600898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003862860 0.001662452 0.000726406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002440968 -0.001240723 -0.005417130</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060529004</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008706098</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">-847.020913104151</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020929260546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016156395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020929093495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000167051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020929286824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020929294803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020929295480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020929295624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020929295614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-847.020929296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.425939898286e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.158085583577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.874135530123e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=516428571.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212178 IEndB=      212178 NGot=   939524096 MDV=   431192538</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192538 LenY=   431128593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-18.722012 -14.015163 -14.007985 -9.988733 -9.930053 -9.929783 -9.928774 -9.927165 -9.902606 -9.900932 -9.900416 -9.900405 -9.900105 -9.899464 -9.898670 -9.889968 -9.885884 -9.884696 -9.881006 -9.869692 -0.933993 -0.857876 -0.838278 -0.767481 -0.730239 -0.713887 -0.690049 -0.686998 -0.651711 -0.647418 -0.632663 -0.598885 -0.571709 -0.568636 -0.568003 -0.545410 -0.507814 -0.499340 -0.479706 -0.459355 -0.453499 -0.432486 -0.425096 -0.413609 -0.407003 -0.394996 -0.392496 -0.382954 -0.374508 -0.366586 -0.364702 -0.362242 -0.359473 -0.353578 -0.348730 -0.346341 -0.340783 -0.339106 -0.334517 -0.329793 -0.327253 -0.316335 -0.313038 -0.308634 -0.291486 -0.288540 -0.284237 -0.282705 -0.281366 -0.277100 -0.231882 -0.200888 -0.189982 -0.189681 -0.177644 -0.031874 -0.017158 -0.000214 0.054382 0.073074 0.085562 0.090027 0.094192 0.095082 0.098394 0.105007 0.108256 0.109064 0.115549 0.120058 0.126171 0.134219 0.141308 0.144753 0.147340 0.150108 0.152858 0.156627 0.158441 0.164963 0.165574 0.166788 0.174550 0.179084 0.183107 0.183447 0.187111 0.190875 0.192932 0.197487 0.204592 0.207900 0.212446 0.217360 0.221526 0.228497 0.230723 0.240594 0.245002 0.253969 0.259157 0.269879 0.277232 0.284938 0.287371 0.294075 0.296601 0.297759 0.301906 0.309301 0.313699 0.318584 0.320566 0.326762 0.333411 0.341935 0.346737 0.357335 0.363550 0.370459 0.372165 0.380305 0.394013 0.401031 0.403921 0.411203 0.417037 0.421971 0.428778 0.433849 0.435124 0.442264 0.449669 0.457008 0.462603 0.465153 0.468286 0.476529 0.484663 0.499123 0.501655 0.505044 0.516564 0.524209 0.538262 0.547498 0.560346 0.588671 0.605227 0.610024 0.617291 0.650651 0.662847 0.684069 0.725435 0.730340 0.746131 0.774720 0.792790 0.804986 0.810972 0.833747 0.843875 0.850650 0.873341 0.882738 0.887658 0.903574 0.919099 0.927189 0.936224 0.956296 0.961398 0.965965 0.979386 0.995680 1.007905 1.017497 1.032030 1.058857 1.063013 1.081064 1.089539 1.091681 1.101152 1.106137 1.115429 1.123141 1.144104 1.146224 1.149490 1.160651 1.165188 1.176606 1.196624 1.202795 1.219222 1.221758 1.233399 1.253315 1.265755 1.297651 1.330559 1.351671 1.389073 1.392088 1.400663 1.409468 1.463612 1.509013 1.571686 1.737842 22.333326 22.448986 22.488588 22.576999 22.584939 22.588247 22.620503 22.633687 22.634750 22.651844 22.661349 22.663973 22.665290 22.675599 22.724985 22.743526 22.854301 31.526537 31.547208 41.585756</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">29.117321 22.044332 22.049372 15.957356 15.955133 15.956110 15.958515 15.958155 15.954679 15.955332 15.958164 15.957502 15.958040 15.954775 15.955264 15.955501 15.955879 15.953741 15.955845 15.955264 2.447497 1.817371 1.975434 1.538715 1.406978 1.464379 1.449542 1.575661 1.445514 1.532382 1.343290 1.551484 1.409335 1.534245 1.524446 1.502041 1.415777 1.284262 1.571285 1.351342 1.183732 1.161926 1.156877 1.178365 1.129537 1.050010 1.328871 1.011415 1.206712 0.999303 1.234679 1.303208 1.098939 1.002572 1.415001 1.319014 1.086939 1.352486 1.183756 1.859847 1.166665 1.222018 1.142285 1.401129 1.135495 1.432356 1.383624 1.300165 1.424493 1.318580 1.690697 2.041860 1.402625 1.458878 1.905680 1.711818 1.462164 1.885244 1.140598 1.288537 1.180698 1.227076 1.178532 1.107779 1.373215 1.124041 1.151734 1.182523 1.185338 1.200549 1.274642 1.157078 1.169585 1.167627 1.177742 1.020301 1.237298 1.249101 1.307228 1.057729 1.278784 1.227944 1.175202 1.278338 1.373647 1.158410 1.171749 1.239389 1.340513 1.246699 1.264512 1.176857 1.429787 1.267798 1.591411 1.271016 1.329244 1.634395 1.525881 1.292788 1.267718 1.462058 1.506594 1.303573 1.473398 1.537973 1.797384 1.469496 1.716107 1.624254 1.854821 1.436835 1.588434 1.579821 1.396839 1.532487 1.744706 2.129689 2.198340 1.907892 1.780414 1.938495 1.769068 2.317503 2.209295 2.212555 2.134574 2.074653 2.226076 2.190533 2.122528 2.091066 1.998490 2.204985 2.281110 1.836039 1.755853 2.032777 1.807003 2.026971 2.035781 2.203366 2.072862 2.696000 2.192475 2.221554 1.723488 1.988336 1.963981 2.083454 3.211439 2.843528 2.755206 2.247591 2.114133 2.154318 2.284616 2.104885 2.239120 2.567516 2.371820 2.572355 2.806427 2.584148 2.901938 2.793102 2.812968 3.039945 2.806616 2.790596 2.934028 3.020482 2.857207 3.002828 2.888574 2.888289 2.820367 2.955089 2.834602 2.700775 2.717670 2.616159 2.797847 2.783086 2.630397 2.655391 2.762192 2.759380 2.732811 2.795517 2.693358 2.704419 2.702911 2.672176 2.781037 2.705847 2.735178 2.872744 2.861125 2.970920 2.757109 2.813624 2.688917 2.811168 2.704122 2.811342 2.861958 2.882952 2.943729 3.927038 3.967439 5.174860 57.412827 57.408188 57.409353 57.411454 57.395078 57.415942 57.410442 57.395379 57.394678 57.400550 57.385878 57.387927 57.387211 57.382682 57.396316 57.393991 57.389289 80.074211 80.071233 105.843758</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.425939898286D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10341.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T18:12:42.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.205421 -0.120271 -0.469241 -0.360386 -0.375073 -0.397271 -0.403297 -0.400646 -0.473936 0.129546 0.203496 0.173007 0.141874 0.412919 0.436172 -0.768365 -0.870853 -0.879024 -0.866198 -0.856409 0.211844 0.185708 0.199459 0.230219 0.203029 0.197153 0.201305 0.205491 0.216771 0.195488 0.228280 0.226426 0.326504 0.241187 0.236268 0.293128 0.224779 0.239511 0.239237 0.258917 0.227797 0.236225 0.232851 0.225792 0.237052 0.228955</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.92978 -9.92877 -9.92716 -9.90261 -9.90093 -9.90042 -9.90041 -9.90011 -9.89946 -9.89867 -9.88997 -9.88588 -9.88470 -9.88101 -9.86969 -0.93399 -0.85788 -0.83828 -0.76748 -0.73024 -0.71389 -0.69005 -0.68700 -0.65171 -0.64742 -0.63266 -0.59889 -0.57171 -0.56864 -0.56800 -0.54541 -0.50781 -0.49934 -0.47971 -0.45936 -0.45350 -0.43249 -0.42510 -0.41361 -0.40700 -0.39500 -0.39250 -0.38295 -0.37451 -0.36659 -0.36470 -0.36224 -0.35947 -0.35358 -0.34873 -0.34634 -0.34078 -0.33911 -0.33452 -0.32979 -0.32725 -0.31633 -0.31304 -0.30863 -0.29149 -0.28854 -0.28424 -0.28271 -0.28137 -0.27710 -0.23188 -0.20089 -0.18998 -0.18968 -0.17764</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.03187 -0.01716 -0.00021 0.05438 0.07307 0.08556 0.09003 0.09419 0.09508 0.09839 0.10501 0.10826 0.10906 0.11555 0.12006 0.12617 0.13422 0.14131 0.14475 0.14734 0.15011 0.15286 0.15663 0.15844 0.16496 0.16557 0.16679 0.17455 0.17908 0.18311 0.18345 0.18711 0.19088 0.19293 0.19749 0.20459 0.20790 0.21245 0.21736 0.22153 0.22850 0.23072 0.24059 0.24500 0.25397 0.25916 0.26988 0.27723 0.28494 0.28737 0.29407 0.29660 0.29776 0.30191 0.30930 0.31370 0.31858 0.32057 0.32676 0.33341 0.34194 0.34674 0.35734 0.36355 0.37046 0.37216 0.38031 0.39401 0.40103 0.40392 0.41120 0.41704 0.42197 0.42878 0.43385 0.43512 0.44226 0.44967 0.45701 0.46260 0.46515 0.46829 0.47653 0.48466 0.49912 0.50165 0.50504 0.51656 0.52421 0.53826 0.54750 0.56035 0.58867 0.60523 0.61002 0.61729 0.65065 0.66285 0.68407 0.72544 0.73034 0.74613 0.77472 0.79279 0.80499 0.81097 0.83375 0.84388 0.85065 0.87334 0.88274 0.88766 0.90357 0.91910 0.92719 0.93622 0.95630 0.96140 0.96597 0.97939 0.99568 1.00791 1.01750 1.03203 1.05886 1.06301 1.08106 1.08954 1.09168 1.10115 1.10614 1.11543 1.12314 1.14410 1.14622 1.14949 1.16065 1.16519 1.17661 1.19662 1.20280 1.21922 1.22176 1.23340 1.25331 1.26575 1.29765 1.33056 1.35167 1.38907 1.39209 1.40066 1.40947 1.46361 1.50901 1.57169 1.73784 22.33333 22.44899 22.48859 22.57700 22.58494 22.58825 22.62050 22.63369 22.63475 22.65184 22.66135 22.66397 22.66529 22.67560 22.72499 22.74353 22.85430 31.52654 31.54721 41.58576</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="252">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="252">-18.72201 -14.01516 -14.00799 -9.98873 -9.93005 -9.92978 -9.92877 -9.92716 -9.90261 -9.90093 -9.90042 -9.90041 -9.90011 -9.89946 -9.89867 -9.88997 -9.88588 -9.88470 -9.88101 -9.86969 -0.93399 -0.85788 -0.83828 -0.76748 -0.73024 -0.71389 -0.69005 -0.68700 -0.65171 -0.64742 -0.63266 -0.59889 -0.57171 -0.56864 -0.56800 -0.54541 -0.50781 -0.49934 -0.47971 -0.45936 -0.45350 -0.43249 -0.42510 -0.41361 -0.40700 -0.39500 -0.39250 -0.38295 -0.37451 -0.36659 -0.36470 -0.36224 -0.35947 -0.35358 -0.34873 -0.34634 -0.34078 -0.33911 -0.33452 -0.32979 -0.32725 -0.31633 -0.31304 -0.30863 -0.29149 -0.28854 -0.28424 -0.28271 -0.28137 -0.27710 -0.23188 -0.20089 -0.18998 -0.18968 -0.17764 -0.03187 -0.01716 -0.00021 0.05438 0.07307 0.08556 0.09003 0.09419 0.09508 0.09839 0.10501 0.10826 0.10906 0.11555 0.12006 0.12617 0.13422 0.14131 0.14475 0.14734 0.15011 0.15286 0.15663 0.15844 0.16496 0.16557 0.16679 0.17455 0.17908 0.18311 0.18345 0.18711 0.19088 0.19293 0.19749 0.20459 0.20790 0.21245 0.21736 0.22153 0.22850 0.23072 0.24059 0.24500 0.25397 0.25916 0.26988 0.27723 0.28494 0.28737 0.29407 0.29660 0.29776 0.30191 0.30930 0.31370 0.31858 0.32057 0.32676 0.33341 0.34194 0.34674 0.35734 0.36355 0.37046 0.37216 0.38031 0.39401 0.40103 0.40392 0.41120 0.41704 0.42197 0.42878 0.43385 0.43512 0.44226 0.44967 0.45701 0.46260 0.46515 0.46829 0.47653 0.48466 0.49912 0.50165 0.50504 0.51656 0.52421 0.53826 0.54750 0.56035 0.58867 0.60523 0.61002 0.61729 0.65065 0.66285 0.68407 0.72544 0.73034 0.74613 0.77472 0.79279 0.80499 0.81097 0.83375 0.84388 0.85065 0.87334 0.88274 0.88766 0.90357 0.91910 0.92719 0.93622 0.95630 0.96140 0.96597 0.97939 0.99568 1.00791 1.01750 1.03203 1.05886 1.06301 1.08106 1.08954 1.09168 1.10115 1.10614 1.11543 1.12314 1.14410 1.14622 1.14949 1.16065 1.16519 1.17661 1.19662 1.20280 1.21922 1.22176 1.23340 1.25331 1.26575 1.29765 1.33056 1.35167 1.38907 1.39209 1.40066 1.40947 1.46361 1.50901 1.57169 1.73784 22.33333 22.44899 22.48859 22.57700 22.58494 22.58825 22.62050 22.63369 22.63475 22.65184 22.66135 22.66397 22.66529 22.67560 22.72499 22.74353 22.85430 31.52654 31.54721 41.58576</array>
                        <matrix cols="252"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">1.13251 0.85919 0.97183 0.86144 1.27048 1.07598 1.03453 0.39686 0.25668 0.38364 1.15941 0.83089 0.82675 0.76592 1.07958 1.01640 0.91167 0.29735 0.20762 0.04783 1.15914 0.83109 0.81901 0.76287 0.97874 0.99623 1.14498 0.15430 0.13783 0.48764 1.17436 0.81421 0.73260 0.62945 0.85537 0.88949 0.87742 0.14271 0.09591 0.14975 1.17435 0.81419 0.73069 0.63497 0.92839 0.90398 0.79254 0.19916 0.12104 0.06898 1.17429 0.81423 0.72372 0.62341 0.91859 0.86547 0.87605 0.17756 0.10797 0.11038 1.17428 0.81421 0.72330 0.63142 0.89621 0.86298 0.90227 0.13575 0.09005 0.16610 1.17430 0.81428 0.72347 0.61682 0.88398 0.91580 0.85473 0.14217 0.20965 0.06326 1.17431 0.81410 0.73093 0.66673 0.87825 0.82704 0.94283 0.11904 0.08555 0.21683 1.17456 0.81407 0.78982 0.27145 0.89474 0.84313 0.73710 0.09198 0.08382 0.16865 1.17434 0.81385 0.75400 0.37611 0.80597 0.88230 0.88924 -0.04764 0.10407 0.04211 1.17438 0.81382 0.75223 0.43420 0.91037 0.82509 0.84587 -0.05548 0.12460 0.01085 1.17436 0.81387 0.74786 0.44034 0.90621 0.84153 0.84165 -0.05512 0.10345 0.03483 1.17440 0.81393 0.75388 0.40505 0.90203 0.82741 0.85017 -0.24124 0.07946 0.03768 1.17439 0.81394 0.75276 0.40761 0.91367 0.82619 0.84230 -0.25489 0.07748 0.05538 1.17438 0.81395 0.74952 0.56118 0.92460 0.83718 0.85718 0.25897 0.27439 0.27212 1.17417 0.81426 0.72029 0.74058 0.93014 0.92123 0.88777 0.21802 0.23374 0.19363 1.17418 0.81425 0.71833 0.75160 0.90686 0.91601 0.91001 0.21279 0.22530 0.22774 1.17419 0.81429 0.72233 0.73502 0.89587 0.91941 0.91492 0.21853 0.22558 0.23061 1.17419 0.81428 0.72226 0.73270 0.92576 0.90349 0.90001 0.28036 0.19995 0.19886 0.51704 0.26576 0.51138 0.30704 0.51116 0.29254 0.51734 0.25915 0.51224 0.28474 0.51340 0.28817 0.51328 0.28500 0.51328 0.28127 0.51514 0.26642 0.51282 0.29399 0.50994 0.25391 0.50830 0.26095 0.47420 0.17777 0.51821 0.25101 0.51420 0.26014 0.50184 0.21351 0.50974 0.27178 0.51348 0.23754 0.50877 0.26645 0.50941 0.25156 0.50877 0.26489 0.50876 0.25499 0.51310 0.25725 0.50936 0.26386 0.51290 0.25346 0.50882 0.26251</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.243145 -0.143431 -0.471845 -0.361267 -0.368302 -0.391674 -0.396577 -0.398463 -0.455607 0.130686 0.205643 0.164061 0.151026 0.397228 0.391167 -0.723447 -0.833828 -0.857059 -0.850742 -0.851873 0.217201 0.181583 0.196298 0.223503 0.203019 0.198428 0.201722 0.205455 0.218444 0.193188 0.236148 0.230756 0.348030 0.230776 0.225666 0.284646 0.218473 0.248983 0.224777 0.239028 0.226334 0.236252 0.229649 0.226782 0.233644 0.228662</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.08782206e+00 -1.44301374e+00 7.32321757e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7650 -3.6678 0.1861</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5970</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.6734 -134.1278 -116.8406</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0161 1.0020 4.3513</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8739 -15.5805 1.7066 -0.0161 1.0020 4.3513</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.7980 -142.5886 -35.4946 -3.3981 -22.8919 -5.6858 -2.1153 -27.9146 -12.5183 -11.5731</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6634.2778 -1788.8703 -1259.2937 357.2636 -5.9465 344.5642 -409.1555 -18.4297 -393.1931 -1414.1350 -1343.0091 -481.1432 -93.4559 -13.4840 126.4649</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-847.0209293</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.755E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.792E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.314895,-11.5837432,1.2688483,-0.0119659,0.7449716,3.23509</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H26N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0878221 -1.4430137 0.0732322</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.29527526"
                        y3="3.05568513"
                        z3="0.3512803">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003205 0.000003814 0.000001490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000520 -0.000004666 -0.000000105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001243 0.000002299 -0.000001768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001508 -0.000000285 0.000002579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000978 0.000001090 -0.000002386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000598 0.000000253 0.000000938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000355 0.000001648 0.000000150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001022 0.000000206 -0.000000429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006250 0.000006424 0.000002192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004836 -0.000008234 0.000002555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000561 0.000000327 -0.000002325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004034 0.000000773 -0.000001544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002679 0.000003034 0.000001063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002436 -0.000001255 0.000001428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002297 -0.000000476 -0.000002661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000579 -0.000002536 -0.000001725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000692 -0.000001604 0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000085 -0.000001397 -0.000000746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001208 0.000000164 -0.000000358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000771 0.000001652 -0.000001536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000690 -0.000001055 0.000000857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000526 -0.000000292 0.000001265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000300 0.000000625 0.000001744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000231 0.000000996 0.000001240</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000303 -0.000000339 0.000000150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000705 0.000001434 0.000000184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000423 0.000000830 -0.000000238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000317 0.000001147 -0.000000049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000196 0.000001253 0.000000766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000357 -0.000000337 0.000001800</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000082 -0.000000045 -0.000001237</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000493 -0.000001695 0.000000383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000445 -0.000001273 0.000000310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000437 -0.000002000 0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000952 0.000001589 -0.000000767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001654 0.000001294 -0.000000867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000774 0.000001967 0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000000871 -0.000002919 -0.000000687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000505 -0.000001974 0.000000289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000440 -0.000000767 -0.000001411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000000697 0.000000364 -0.000002175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000000602 0.000000880 -0.000002140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001053 0.000001088 -0.000001205</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="2.82574798"
                        y3="0.38783066"
                        z3="0.49694057"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.14025462"
                        y3="0.69741462"
                        z3="0.47286612"/>
                  <atom elementType="C"
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                        x3="3.8987277"
                        y3="-0.09779071"
                        z3="1.40955291"/>
                  <atom elementType="C"
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                        y3="0.30651883"
                        z3="-0.9330183"/>
                  <atom elementType="C"
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                        y3="-1.55750942"
                        z3="1.08523222"/>
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                        y3="-1.13868048"
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                        x3="4.70338465"
                        y3="-1.70068465"
                        z3="-0.39371867"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.31127212"
                        y3="1.73562811"
                        z3="0.84338928"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.80816749"
                        y3="1.90934795"
                        z3="0.51360162"/>
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                        id="a11"
                        x3="-1.25594097"
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                        z3="0.22502644"/>
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                        id="a12"
                        x3="-2.23922238"
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                        z3="1.0289571"/>
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                        x3="-1.60187147"
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                        x3="-3.61281098"
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                        x3="-3.95068956"
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                        z3="-0.30111706"/>
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                        z3="2.18403109"/>
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                        y3="-1.10230709"
                        z3="-1.62960774"/>
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                        z3="-2.15900874"/>
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                        y3="2.56101039"
                        z3="0.33532958"/>
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                        y3="-0.09726402"
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                        z3="-0.51232111"/>
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                        z3="2.9415725"/>
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                        id="a36"
                        x3="-1.59155962"
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                        z3="1.82747815"/>
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                        id="a37"
                        x3="-0.92407804"
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                        id="a38"
                        x3="-0.89901075"
                        y3="-1.59544418"
                        z3="-2.53007722"/>
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                        id="a39"
                        x3="0.03873487"
                        y3="-1.87680038"
                        z3="-1.04664336"/>
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                        id="a40"
                        x3="0.25025249"
                        y3="-0.35871549"
                        z3="-1.9526457"/>
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                        id="a41"
                        x3="-4.72733714"
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                        id="a42"
                        x3="-4.61184326"
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                        id="a43"
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                        x3="-3.00844358"
                        y3="-2.68141174"
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                        id="a45"
                        x3="-4.52160998"
                        y3="-1.75299405"
                        z3="-2.17466401"/>
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                        id="a46"
                        x3="-3.10238936"
                        y3="-1.331844"
                        z3="-3.16507914"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19469999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H26N2O/c1-12-10-13(2)15(4)17(14(12)3)18-16(20)11-19-8-6-5-7-9-19/h10,18H,5-9,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,8,6,7,4,5,16,9,14,15,12,13,10,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:46O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s11;s11;s12;s13;s14s15;s12;s13;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216314</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-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">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H26N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        y3="3.05568"
                        z3="0.35128"/>
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                        x3="2.82575"
                        y3="0.38783"
                        z3="0.49694"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.14026"
                        y3="0.69742"
                        z3="0.47287"/>
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                        x3="3.89873"
                        y3="-0.09779"
                        z3="1.40955"/>
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                        id="a5"
                        x3="3.24191"
                        y3="0.30652"
                        z3="-0.93302"/>
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                        id="a6"
                        x3="4.27507"
                        y3="-1.55751"
                        z3="1.08523"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.60556"
                        y3="-1.13868"
                        z3="-1.32612"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.70338"
                        y3="-1.70069"
                        z3="-0.39372"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.31127"
                        y3="1.73563"
                        z3="0.84339"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.80817"
                        y3="1.90935"
                        z3="0.5136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.25594"
                        y3="0.47395"
                        z3="0.22503"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.23922"
                        y3="1.12076"
                        z3="1.02896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60187"
                        y3="-0.44149"
                        z3="-0.81512"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.61281"
                        y3="0.87907"
                        z3="0.73403"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.97549"
                        y3="-0.70111"
                        z3="-1.07066"/>
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                        id="a16"
                        x3="-3.95069"
                        y3="-0.02231"
                        z3="-0.30112"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.8354"
                        y3="2.01519"
                        z3="2.18403"/>
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                        id="a18"
                        x3="-0.50121"
                        y3="-1.10231"
                        z3="-1.62961"/>
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                        id="a19"
                        x3="-4.72117"
                        y3="1.5578"
                        z3="1.52289"/>
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                        id="a20"
                        x3="-3.42179"
                        y3="-1.66618"
                        z3="-2.15901"/>
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                        id="a21"
                        x3="3.52985"
                        y3="-0.01948"
                        z3="2.44911"/>
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                        id="a22"
                        x3="4.81291"
                        y3="0.54337"
                        z3="1.32753"/>
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                        id="a23"
                        x3="4.1203"
                        y3="0.97484"
                        z3="-1.12045"/>
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                        id="a24"
                        x3="2.40989"
                        y3="0.68129"
                        z3="-1.55752"/>
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                        id="a25"
                        x3="3.39799"
                        y3="-2.20477"
                        z3="1.28164"/>
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                        x3="5.0885"
                        y3="-1.88421"
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                        x3="3.94125"
                        y3="-1.15664"
                        z3="-2.38049"/>
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                        y3="-1.77094"
                        z3="-1.25629"/>
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                        x3="4.91114"
                        y3="-2.76007"
                        z3="-0.63474"/>
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                        id="a30"
                        x3="5.64729"
                        y3="-1.14107"
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                        id="a31"
                        x3="2.42304"
                        y3="1.89718"
                        z3="1.93295"/>
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                        id="a32"
                        x3="2.85537"
                        y3="2.56101"
                        z3="0.33533"/>
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                        x3="0.80429"
                        y3="-0.09726"
                        z3="0.50995"/>
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                        id="a34"
                        x3="-5.01142"
                        y3="-0.20815"
                        z3="-0.51232"/>
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                        id="a35"
                        x3="-2.63293"
                        y3="2.08553"
                        z3="2.94157"/>
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                        id="a36"
                        x3="-1.59156"
                        y3="3.03318"
                        z3="1.82748"/>
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                        id="a37"
                        x3="-0.92408"
                        y3="1.63099"
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                        id="a38"
                        x3="-0.89901"
                        y3="-1.59544"
                        z3="-2.53008"/>
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                        id="a39"
                        x3="0.03874"
                        y3="-1.8768"
                        z3="-1.04664"/>
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                        id="a40"
                        x3="0.25025"
                        y3="-0.35872"
                        z3="-1.95265"/>
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                        id="a41"
                        x3="-4.72734"
                        y3="1.24035"
                        z3="2.58389"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.61184"
                        y3="2.65815"
                        z3="1.51749"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.71004"
                        y3="1.3140"
                        z3="1.09821"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.00844"
                        y3="-2.68141"
                        z3="-2.00808"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.52161"
                        y3="-1.75299"
                        z3="-2.17466"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.10239"
                        y3="-1.33184"
                        z3="-3.16508"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <formula concise="C17H26N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19469999999984</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/C17H26N2O/c1-12-10-13(2)15(4)17(14(12)3)18-16(20)11-19-8-6-5-7-9-19/h10,18H,5-9,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,8,6,7,4,5,16,9,14,15,12,13,10,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:46O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s11;s11;s12;s13;s14s15;s12;s13;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-6624.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=000216314-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">15.9949146 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 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="46">0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000581 0.000082 0.084458 0.025544</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.660869e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1594.3351321282</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.295275"
                                 y3="3.055685"
                                 z3="0.35128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.825748"
                                 y3="0.387831"
                                 z3="0.496941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.140255"
                                 y3="0.697415"
                                 z3="0.472866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.898728"
                                 y3="-0.097791"
                                 z3="1.409553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.241907"
                                 y3="0.306519"
                                 z3="-0.933018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.275071"
                                 y3="-1.557509"
                                 z3="1.085232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.605563"
                                 y3="-1.13868"
                                 z3="-1.326116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.703385"
                                 y3="-1.700685"
                                 z3="-0.393719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.311272"
                                 y3="1.735628"
                                 z3="0.843389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.808167"
                                 y3="1.909348"
                                 z3="0.513602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.255941"
                                 y3="0.473948"
                                 z3="0.225026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.239222"
                                 y3="1.120756"
                                 z3="1.028957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.601871"
                                 y3="-0.44149"
                                 z3="-0.815122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.612811"
                                 y3="0.879073"
                                 z3="0.734033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.975492"
                                 y3="-0.701109"
                                 z3="-1.070656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.95069"
                                 y3="-0.022307"
                                 z3="-0.301117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.835403"
                                 y3="2.01519"
                                 z3="2.184031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.501211"
                                 y3="-1.102307"
                                 z3="-1.629608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.721171"
                                 y3="1.557801"
                                 z3="1.522886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.421785"
                                 y3="-1.666184"
                                 z3="-2.159009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.529854"
                                 y3="-0.01948"
                                 z3="2.449113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.812912"
                                 y3="0.543369"
                                 z3="1.327534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.120295"
                                 y3="0.974841"
                                 z3="-1.120452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.409892"
                                 y3="0.681288"
                                 z3="-1.557517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.397989"
                                 y3="-2.204769"
                                 z3="1.281642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.0885"
                                 y3="-1.884206"
                                 z3="1.760827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.941246"
                                 y3="-1.156644"
                                 z3="-2.38049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.698688"
                                 y3="-1.770936"
                                 z3="-1.256286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.911139"
                                 y3="-2.760071"
                                 z3="-0.634744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.647291"
                                 y3="-1.141073"
                                 z3="-0.559108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.423039"
                                 y3="1.897182"
                                 z3="1.932953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.855367"
                                 y3="2.56101"
                                 z3="0.33533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.804285"
                                 y3="-0.097264"
                                 z3="0.509951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.011415"
                                 y3="-0.208154"
                                 z3="-0.512321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.632927"
                                 y3="2.08553"
                                 z3="2.941573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.59156"
                                 y3="3.033179"
                                 z3="1.827478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.924078"
                                 y3="1.630986"
                                 z3="2.677476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.899011"
                                 y3="-1.595444"
                                 z3="-2.530077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.038735"
                                 y3="-1.8768"
                                 z3="-1.046643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.250252"
                                 y3="-0.358715"
                                 z3="-1.952646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.727337"
                                 y3="1.24035"
                                 z3="2.583894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.611843"
                                 y3="2.658145"
                                 z3="1.517491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.710042"
                                 y3="1.313996"
                                 z3="1.098207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.008444"
                                 y3="-2.681412"
                                 z3="-2.008076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.52161"
                                 y3="-1.752994"
                                 z3="-2.174664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.102389"
                                 y3="-1.331844"
                                 z3="-3.165079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" 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 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C17H26N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19469999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26N2O/c1-12-10-13(2)15(4)17(14(12)3)18-16(20)11-19-8-6-5-7-9-19/h10,18H,5-9,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,8,6,7,4,5,16,9,14,15,12,13,10,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:46O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s11;s11;s12;s13;s14s15;s12;s13;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 3.679940 0.000000 2.366485 2.703386 0.000000 4.904001 1.489958 3.954220 0.000000 4.229654 1.491504 3.427762 2.466276 0.000000 6.136695 2.496191 4.749356 1.541945 2.935194 0.000000 5.600389 2.502376 4.314619 2.941646 1.541224 2.537372 0.000000 6.527596 2.946302 5.227237 2.543331 2.540793 1.546366 1.546101 0.000000 2.459465 1.483667 2.434849 2.490378 2.462530 3.841841 3.826694 4.365878 0.000000 1.266292 2.527039 1.384394 3.792480 3.253438 4.936120 4.527744 5.387791 1.548633 0.000000 3.014561 4.091643 1.435523 5.319831 4.647552 5.954735 5.351713 6.373809 3.833956 2.530650 0.000000 3.259888 5.145303 2.479993 6.269301 5.878359 7.043599 6.694246 7.627865 4.595596 3.189678 1.425309 0.000000 4.146069 4.691811 2.447656 5.943391 4.902612 6.276567 5.278689 6.443555 4.775269 3.619424 1.428146 2.499491 0.000000 4.489685 6.461623 3.766525 7.604854 7.077714 8.263108 7.773060 8.779869 5.986686 4.544789 2.445005 1.425531 2.861407 0.000000 5.180089 6.107171 3.747827 7.332826 6.300025 7.612617 6.600531 7.773194 6.127898 4.862143 2.452836 2.875702 1.421103 2.481945 0.000000 5.284683 6.835585 4.225267 8.034018 7.227785 8.481860 7.706742 8.815812 6.603968 5.200171 2.790120 2.450472 2.440669 1.413571 1.415618 0.000000 2.996898 5.217365 2.927087 6.159932 6.197954 7.163060 7.202232 7.950363 4.366966 3.128897 2.559083 1.515677 3.883907 2.559772 4.389883 3.847310 0.000000 4.674099 4.220353 2.840929 5.441049 4.059675 5.512752 4.118133 5.382685 4.698899 3.921465 2.548306 3.876939 1.520368 4.381178 2.568162 3.850999 5.103205 0.000000 5.364797 7.705672 5.047402 8.778183 8.426612 9.530429 9.204473 10.154475 7.067432 5.631680 3.855774 2.568082 4.381036 1.520336 3.857010 2.533253 2.995659 5.901055 0.000000 6.512613 7.092582 5.020109 8.293636 7.056869 8.353353 7.096167 8.314796 7.311269 6.149778 3.867127 4.396432 2.572546 3.858046 1.521532 2.536500 5.910255 3.021254 5.063480 0.000000 4.931536 2.114862 3.988593 1.105842 3.409985 2.186562 3.938362 3.505042 2.672769 3.856703 5.300365 6.049729 6.096550 7.400443 7.427848 7.970089 5.744226 5.835920 8.451339 8.501277 0.000000 5.260594 2.159374 4.752674 1.119619 2.763015 2.182125 3.365834 2.830280 2.813198 4.308871 6.168575 7.082028 6.834498 8.453269 8.243742 8.931585 6.862939 6.300226 9.589889 9.211316 1.794708 0.000000 4.596377 2.153228 4.296085 2.756911 1.119532 3.361814 2.184998 2.833121 2.776334 3.809676 5.564631 6.714515 5.902745 7.952937 7.291192 8.173519 6.890013 5.092357 9.246545 8.058324 3.752211 2.580411 0.000000 3.708487 2.116566 3.045319 3.409854 1.105758 3.933857 2.189854 3.505472 2.624063 2.891918 4.081517 5.338281 4.231551 6.446958 5.581256 6.521548 5.813863 3.414810 7.817238 6.315131 4.218824 3.757266 1.789603 0.000000 6.177765 2.768536 4.437299 2.169437 3.351962 1.107608 2.824895 2.182887 4.110930 4.921689 5.472753 6.549894 5.701243 7.678624 6.958129 7.827602 6.783123 4.989445 8.951865 7.657511 2.481102 3.091339 4.049901 4.167311 0.000000 7.025977 3.446681 5.727891 2.174909 3.932681 1.106719 3.504872 2.196375 4.653803 5.853877 6.940570 7.953675 7.312866 9.187101 8.628151 9.456492 7.957690 6.584169 10.398734 9.372172 2.525929 2.481292 4.172929 4.976757 1.786115 0.000000 6.204787 3.450992 5.101638 3.935404 2.173729 3.504763 1.106666 2.196382 4.627683 5.252833 6.038071 7.416810 5.804134 8.420699 7.054392 8.239731 8.016549 4.505796 9.881398 7.383963 4.978700 4.171245 2.482536 2.529886 3.847714 4.358445 0.000000 5.626449 2.783922 3.953265 3.368413 2.171499 2.830767 1.107721 2.183522 4.105450 4.500118 4.782560 6.161751 4.522926 7.128740 5.777137 6.941490 6.835826 3.290256 8.594102 6.187574 4.181915 4.062275 3.094949 2.487478 2.668016 3.850585 1.784696 0.000000 7.490091 3.941935 5.995193 3.505975 3.504180 2.192956 2.193498 1.106144 5.399583 6.321119 7.016478 8.303998 6.915754 9.368812 8.162616 9.281092 8.732951 5.747301 10.774079 8.541522 4.350743 3.843553 3.848495 4.353240 2.504100 2.556826 2.561113 2.501928 0.000000 6.861899 3.378445 5.896817 2.832232 2.832173 2.181802 2.181046 1.109720 4.622924 5.820043 7.132866 8.356728 7.287339 9.565704 8.649141 9.666408 8.571903 6.241118 10.914377 9.224075 3.845894 2.663260 2.669066 3.846891 3.095023 2.499318 2.495649 3.094680 1.780111 0.000000 2.893302 2.121897 2.963511 2.536045 3.378542 4.010429 4.608292 4.853661 1.107132 2.150004 4.298547 4.812143 5.405664 6.237423 6.702009 7.021391 4.267469 5.499092 7.164012 7.975193 2.272675 2.812621 3.613125 3.696208 4.266232 4.629601 5.498781 4.868503 5.871432 5.083027 0.000000 2.607495 2.179381 3.296018 3.051521 2.615502 4.420420 4.124428 4.701992 1.111494 2.155800 4.612033 5.339503 5.495955 6.695163 6.827674 7.307599 5.071384 5.342985 7.734381 7.968283 3.403225 2.981162 2.497053 2.704565 4.889028 5.174830 4.730303 4.617743 5.786289 4.722317 1.783248 0.000000 3.197711 2.078894 1.036256 3.222555 2.861329 3.809149 3.507542 4.311677 2.396181 2.006619 2.156849 3.319017 2.768374 4.529259 4.141215 4.824234 3.772659 2.700397 5.856274 5.238752 3.345912 4.141007 3.847538 2.731033 3.429925 4.807531 4.395163 3.083753 5.026641 5.068247 2.936514 3.362120 0.000000 6.289627 7.924325 5.322626 9.115724 8.280048 9.519021 8.705197 9.829499 7.696622 6.277250 3.887484 3.438981 3.430907 2.166000 2.167885 1.097399 4.722354 4.731784 2.710149 2.713735 9.042066 10.023335 9.228078 7.547141 8.827392 10.487356 9.194554 7.901991 10.246187 10.699558 8.104499 8.382902 5.905904 0.000000 4.028050 6.217358 3.963826 7.055246 7.258857 8.027339 8.217509 8.903992 5.382370 4.215117 3.445710 2.178048 4.643454 2.699804 4.897008 4.085892 1.102208 5.966759 2.579134 6.380720 6.530961 7.773281 7.958623 6.902444 7.585116 8.762043 9.058466 7.805157 9.653125 9.551322 5.159029 6.094256 4.742552 4.779914 0.000000 2.395791 5.317970 3.207795 6.334106 6.198178 7.486168 7.372900 8.183491 4.228968 2.957694 3.038117 2.171282 4.365406 3.149802 4.925379 4.408220 1.105844 5.499323 3.473324 6.428516 5.994501 6.889583 6.749247 5.744667 7.254629 8.295078 8.116252 7.141103 9.050380 8.690290 4.173562 4.714298 4.156396 5.260828 1.795464 0.000000 2.987939 4.512357 2.620051 5.277855 5.669683 6.303403 6.649620 7.224999 3.720526 2.785769 2.731919 2.169690 4.117378 3.401710 4.867798 4.556948 1.105266 5.118660 3.969427 6.364076 4.755386 5.993189 6.348266 5.472883 5.944883 7.024807 7.551508 6.338138 8.018849 7.832157 3.439239 4.542554 3.266841 5.501233 1.787882 1.770360 0.000000 5.600137 5.193269 3.918538 6.386075 4.828588 6.312133 4.685013 5.996828 5.725577 4.945908 3.464156 4.673396 2.183276 4.913487 2.691007 4.093381 6.011349 1.101033 6.401435 2.550899 6.847689 7.216769 5.812645 4.132580 5.776217 7.371942 4.862408 3.820573 6.221454 6.851660 6.569101 6.291424 3.793090 4.786207 6.818723 6.394690 6.126099 0.000000 5.133168 3.908791 2.990952 4.908902 3.878157 4.753249 3.653107 4.713416 4.667578 4.166690 2.969738 4.299133 2.192101 4.909117 3.235489 4.462114 5.394185 1.109608 6.407470 3.641005 5.278055 5.855485 4.979602 3.525222 4.100373 5.777722 4.186570 2.670301 4.968918 5.677577 5.367107 5.434834 2.485116 5.345455 6.224444 5.918304 5.205827 1.777387 0.000000 4.119251 3.631940 2.647757 4.968283 3.229888 5.183144 3.501285 4.905255 4.056093 3.396728 2.775644 4.156473 2.175126 4.865554 3.361631 4.526437 5.205524 1.105432 6.361399 3.903321 5.499668 5.691327 4.177098 2.429358 4.876144 6.286943 3.800418 2.911035 5.406223 5.628682 4.990787 4.532797 2.537655 5.457320 6.183885 5.402458 5.174552 1.784301 1.780495 0.000000 5.788492 7.882338 5.333354 8.807877 8.760683 9.545541 9.507112 10.317673 7.267508 5.947728 4.266406 2.936469 4.914309 2.189675 4.493769 3.243574 3.020521 6.411067 1.107498 5.713802 8.353834 9.647827 9.595482 8.270663 8.921078 10.333970 10.273024 8.885982 10.920770 11.098763 7.209926 8.018577 6.057169 3.430075 2.286661 3.690460 3.824413 6.989314 6.753730 6.921965 0.000000 5.059436 7.843061 5.245773 8.946321 8.556666 9.845599 9.488295 10.460669 7.016764 5.562823 4.207524 2.869070 4.910066 2.185628 4.545408 3.305946 2.926822 6.398635 1.105775 5.799372 8.621185 9.660971 9.275909 7.916338 9.373418 10.713954 10.144072 8.986349 11.165857 11.135356 7.088105 7.560831 6.159696 3.534892 2.504397 3.059224 4.000029 6.947010 6.983436 6.692030 1.777835 0.000000 6.297239 8.606917 5.915843 9.716920 9.234624 10.389812 9.933451 10.943199 8.036429 6.571397 4.615966 3.476885 4.860003 2.172593 4.030183 2.615174 4.084546 6.356997 1.103476 4.972630 9.432857 10.553626 10.083303 8.566593 9.765838 11.281670 10.552381 9.261057 11.506982 11.737251 8.196579 8.689261 6.691349 2.323536 3.669046 4.522092 5.049755 6.691435 6.915923 6.901505 1.782806 1.785659 0.000000 7.028186 7.052174 5.242695 8.127995 7.010732 7.992578 6.825700 7.939791 7.479336 6.480776 4.244327 4.926637 2.901523 4.534476 2.191219 3.297329 6.403738 2.987144 5.776855 1.106490 8.348758 9.093905 8.060706 6.392896 7.217466 8.966642 7.124732 5.827994 8.038160 8.910326 8.123807 8.207242 5.249303 3.516558 6.882134 7.026776 6.700430 2.429304 3.295004 4.002136 6.278614 6.596316 5.736803 0.000000 7.259901 8.105817 5.894651 9.299914 8.127452 9.383322 8.194410 9.395479 8.244235 7.003288 4.624108 4.871439 3.477538 4.026687 2.171584 2.613696 6.357133 4.109025 4.967199 1.103357 9.445129 10.230932 9.123320 7.372403 8.652757 10.385544 8.486338 7.278492 9.610531 10.314602 8.855758 8.906767 6.189811 2.321599 6.669128 6.892734 6.923642 3.643400 4.699415 4.976341 5.625505 5.753112 4.640095 1.783082 0.000000 6.569575 7.177080 5.278946 8.453744 6.922169 8.517217 6.958140 8.291356 7.401684 6.271401 4.261815 4.934596 2.926872 4.511292 2.191013 3.261408 6.435905 3.029271 5.739993 1.107237 8.787952 9.292577 7.852927 6.084587 7.924029 9.573939 7.089363 6.122809 8.524028 9.131505 8.182108 7.931080 5.503829 3.456036 7.013561 6.801592 6.903539 2.308157 3.827716 3.695562 6.504408 6.334424 5.654726 1.780117 1.781145 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H26N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.183739"
                                 y3="-2.271172"
                                 z3="1.647664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.687068"
                                 y3="-0.650386"
                                 z3="0.012587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.015095"
                                 y3="-0.569064"
                                 z3="0.012232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.806712"
                                 y3="-1.002783"
                                 z3="-0.905122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.125692"
                                 y3="0.299821"
                                 z3="1.075271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.383171"
                                 y3="0.259905"
                                 z3="-1.576618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.688328"
                                 y3="1.598041"
                                 z3="0.464176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.842844"
                                 y3="1.287104"
                                 z3="-0.516047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.988905"
                                 y3="-1.828521"
                                 z3="0.583407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.479787"
                                 y3="-1.576415"
                                 z3="0.822715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.364712"
                                 y3="-0.085216"
                                 z3="-0.059519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.435951"
                                 y3="-0.986246"
                                 z3="-0.328033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.570673"
                                 y3="1.318438"
                                 z3="0.104614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.760175"
                                 y3="-0.46047"
                                 z3="-0.374151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.892889"
                                 y3="1.83187"
                                 z3="0.01706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.960143"
                                 y3="0.928505"
                                 z3="-0.204015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.170998"
                                 y3="-2.455771"
                                 z3="-0.587983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.381137"
                                 y3="2.223864"
                                 z3="0.381612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.95952"
                                 y3="-1.361677"
                                 z3="-0.620766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.190935"
                                 y3="3.315304"
                                 z3="0.177224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.419503"
                                 y3="-1.700594"
                                 z3="-1.670638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.625128"
                                 y3="-1.530028"
                                 z3="-0.352173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.906053"
                                 y3="-0.174827"
                                 z3="1.722648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.256851"
                                 y3="0.520018"
                                 z3="1.722826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.601119"
                                 y3="0.712778"
                                 z3="-2.217006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.226463"
                                 y3="-0.027628"
                                 z3="-2.233131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.034542"
                                 y3="2.264064"
                                 z3="1.277356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.87606"
                                 y3="2.125789"
                                 z3="-0.073177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.196514"
                                 y3="2.214427"
                                 z3="-1.004454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.702777"
                                 y3="0.872122"
                                 z3="0.049448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.065814"
                                 y3="-2.67452"
                                 z3="-0.126602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.420032"
                                 y3="-2.173946"
                                 z3="1.547892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.751232"
                                 y3="-0.072224"
                                 z3="-0.477379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.983032"
                                 y3="1.323112"
                                 z3="-0.251631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.978675"
                                 y3="-2.915692"
                                 z3="-1.180428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.065306"
                                 y3="-3.011187"
                                 z3="0.362403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.220907"
                                 y3="-2.591956"
                                 z3="-1.136066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.697894"
                                 y3="3.225914"
                                 z3="0.709993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.253687"
                                 y3="2.362239"
                                 z3="-0.517877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.264628"
                                 y3="1.795652"
                                 z3="1.170028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.933412"
                                 y3="-1.817545"
                                 z3="-1.629753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.002111"
                                 y3="-2.193539"
                                 z3="0.106509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.901009"
                                 y3="-0.792009"
                                 z3="-0.538683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.643876"
                                 y3="3.930431"
                                 z3="-0.562143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.268225"
                                 y3="3.512217"
                                 z3="0.042811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.909695"
                                 y3="3.687932"
                                 z3="1.18123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" 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 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                        </bondArray>
                        <formula concise="C17H26N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19469999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H26N2O/c1-12-10-13(2)15(4)17(14(12)3)18-16(20)11-19-8-6-5-7-9-19/h10,18H,5-9,11H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,8,6,7,4,5,16,9,14,15,12,13,10,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:46O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s11;s11;s12;s13;s14s15;s12;s13;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5666627 0.1880589 0.1553594</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= 14878 NPrTT= 74418 LenC2= 13177 LenP2D= 41366.</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= 252 RedAO= T EigKep= 3.11D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 246 246 246 246 246 MxSgAt= 46 MxSgA2= 46.</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">-846.564349629366</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.559234711302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005114918064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.835468294805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.276233583503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.015436930789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.820031364016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-846.950180702751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.934743771962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.017008758435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066828055684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020341212241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003332453806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020561544452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220332211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020617400415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055855963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020621693596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004293180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020828343611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206650015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020828577917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020828559205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020828808349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020828830300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020828830806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020828831001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-847.020828830960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-847.020828831</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.425944473042e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.158085832466e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.874135424203e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=516428995.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212602 IEndB=      212602 NGot=   939524096 MDV=   431192114</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192114 LenY=   431128169</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523380 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=516229781.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.36D+02 9.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 8.89D+01 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.92D-01 5.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.44D-05 4.57D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.69D-09 5.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.31D-13 6.27D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 5.17D-16 2.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 622 with 141 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 204.10 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">254.837 -1.861 216.730 5.979 2.224 140.723</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">392.321 -5.873 388.109 13.288 -9.684 251.856</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">PT4527.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T18:31:53.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.72203 -14.01517 -14.00797 -9.98873 -9.93005 -9.92978 -9.92877 -9.92716 -9.90260 -9.90093 -9.90041 -9.90040 -9.90010 -9.89947 -9.89867 -9.88997 -9.88588 -9.88470 -9.88100 -9.86968 -0.93400 -0.85787 -0.83828 -0.76748 -0.73023 -0.71389 -0.69005 -0.68700 -0.65171 -0.64741 -0.63266 -0.59889 -0.57171 -0.56864 -0.56800 -0.54541 -0.50781 -0.49934 -0.47971 -0.45935 -0.45349 -0.43249 -0.42510 -0.41361 -0.40700 -0.39500 -0.39250 -0.38296 -0.37451 -0.36659 -0.36470 -0.36224 -0.35947 -0.35358 -0.34873 -0.34635 -0.34078 -0.33911 -0.33452 -0.32979 -0.32725 -0.31633 -0.31304 -0.30863 -0.29149 -0.28854 -0.28424 -0.28270 -0.28137 -0.27710 -0.23189 -0.20089 -0.18999 -0.18969 -0.17765</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.03188 -0.01717 -0.00021 0.05438 0.07307 0.08558 0.09003 0.09419 0.09509 0.09839 0.10502 0.10826 0.10907 0.11556 0.12006 0.12619 0.13422 0.14131 0.14476 0.14735 0.15011 0.15286 0.15663 0.15844 0.16496 0.16557 0.16679 0.17455 0.17908 0.18311 0.18344 0.18711 0.19087 0.19293 0.19749 0.20458 0.20790 0.21245 0.21736 0.22154 0.22849 0.23075 0.24058 0.24500 0.25397 0.25917 0.26985 0.27725 0.28495 0.28736 0.29407 0.29659 0.29774 0.30190 0.30931 0.31370 0.31859 0.32058 0.32678 0.33350 0.34195 0.34674 0.35732 0.36355 0.37047 0.37219 0.38035 0.39403 0.40104 0.40391 0.41121 0.41705 0.42204 0.42883 0.43386 0.43516 0.44227 0.44969 0.45702 0.46260 0.46516 0.46830 0.47656 0.48466 0.49913 0.50165 0.50503 0.51654 0.52420 0.53826 0.54747 0.56038 0.58868 0.60523 0.61004 0.61729 0.65062 0.66286 0.68411 0.72544 0.73033 0.74616 0.77475 0.79283 0.80500 0.81099 0.83379 0.84388 0.85067 0.87335 0.88275 0.88766 0.90358 0.91910 0.92719 0.93622 0.95630 0.96142 0.96597 0.97939 0.99567 1.00791 1.01752 1.03203 1.05886 1.06301 1.08107 1.08953 1.09167 1.10115 1.10613 1.11542 1.12314 1.14411 1.14625 1.14950 1.16066 1.16519 1.17662 1.19663 1.20280 1.21922 1.22175 1.23339 1.25329 1.26574 1.29768 1.33056 1.35168 1.38908 1.39208 1.40066 1.40947 1.46361 1.50902 1.57169 1.73782 22.33333 22.44899 22.48859 22.57700 22.58494 22.58825 22.62050 22.63369 22.63476 22.65184 22.66135 22.66398 22.66529 22.67560 22.72498 22.74353 22.85430 31.52654 31.54720 41.58574</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.243191 -0.143352 -0.472008 -0.361161 -0.368510 -0.391543 -0.396246 -0.398630 -0.455621 0.130914 0.205744 0.163990 0.151071 0.397169 0.391210 -0.723523 -0.833655 -0.856995 -0.850733 -0.851914 0.217165 0.181514 0.196319 0.223530 0.202968 0.198413 0.201680 0.205358 0.218443 0.193197 0.236122 0.230747 0.348034 0.230783 0.225645 0.284621 0.218431 0.248969 0.224754 0.238989 0.226337 0.236251 0.229660 0.226771 0.233634 0.228650</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O N N 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="20">-0.243191 -0.143352 -0.123974 0.037519 0.051339 0.009838 0.010792 0.013010 0.011247 0.130914 0.205744 0.163990 0.151071 0.397169 0.391210 -0.492740 -0.104959 -0.144282 -0.158485 -0.162860</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.27464713e+00 9.11763786e-01 -9.03025514e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.54836536e+02 -1.86075286e+00 2.16729971e+02 5.97929749e+00 2.22367478e+00 1.40723450e+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">-28.8218 -20.0155 -8.3308 -0.0005 -0.0003 -0.0001 15.3215 27.2289 44.6686</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" 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 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19469999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H26N2O/c1-12-10-13(2)15(4)17(14(12)3)18-16(20)11-19-8-6-5-7-9-19/h10,18H,5-9,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,17,18,8,6,7,4,5,16,9,14,15,12,13,10,11,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:46O1NNCCCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s1s3s9;s3;s11;s11;s12;s13;s14s15;s12;s13;s14;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
