<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211517</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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="0.45277"
                        y3="3.02465"
                        z3="0.64622"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.16424"
                        y3="-0.56184"
                        z3="1.59381"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.42689"
                        y3="0.88326"
                        z3="-0.10376"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.5148"
                        y3="-1.66797"
                        z3="0.56887"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.85245"
                        y3="0.68815"
                        z3="0.29938"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.75455"
                        y3="0.30179"
                        z3="-0.89828"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.01984"
                        y3="-0.47342"
                        z3="1.31897"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.27863"
                        y3="-1.12039"
                        z3="-0.60036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.31193"
                        y3="-0.26005"
                        z3="-0.57476"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.21503"
                        y3="2.11209"
                        z3="0.19111"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.69739"
                        y3="2.18994"
                        z3="-0.10854"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.12995"
                        y3="-1.03426"
                        z3="0.30103"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.23624"
                        y3="-0.63537"
                        z3="-1.91995"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.82647"
                        y3="-2.15236"
                        z3="-0.16556"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.20362"
                        y3="3.62175"
                        z3="0.00266"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.9347"
                        y3="-1.75553"
                        z3="-2.38833"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.72012"
                        y3="-2.5076"
                        z3="-1.51561"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.9326"
                        y3="-1.30898"
                        z3="2.56944"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.19588"
                        y3="1.65854"
                        z3="0.75001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.58575"
                        y3="1.01983"
                        z3="-0.99588"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.21045"
                        y3="0.34378"
                        z3="-1.85583"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.78678"
                        y3="-0.20238"
                        z3="2.07525"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.08797"
                        y3="-0.69472"
                        z3="1.87553"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.19811"
                        y3="-1.78847"
                        z3="-1.47596"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.35072"
                        y3="-1.09033"
                        z3="-0.31112"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.7098"
                        y3="-2.20592"
                        z3="0.2260"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.23584"
                        y3="1.53082"
                        z3="0.6097"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.9174"
                        y3="1.78268"
                        z3="-1.1170"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.37887"
                        y3="-0.04837"
                        z3="-2.60592"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.44464"
                        y3="-2.74803"
                        z3="0.49946"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.29035"
                        y3="3.6725"
                        z3="-0.11712"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.74577"
                        y3="4.26964"
                        z3="-0.75635"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.94514"
                        y3="4.06004"
                        z3="0.97799"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.8610"
                        y3="-2.03482"
                        z3="-3.43759"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.26044"
                        y3="-3.38081"
                        z3="-1.88234"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.5276"
                        y3="-2.31894"
                        z3="2.68117"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.99128"
                        y3="-1.31789"
                        z3="2.29656"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.76494"
                        y3="-0.7158"
                        z3="3.47939"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
               </bondArray>
               <formula concise="C14H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</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/C14H20N2O2/c1-3-14(17)16(11-8-9-15-10-11)12-6-4-5-7-13(12)18-2/h4-7,11,15H,3,8-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,11,16,17,13,14,6,8,7,5,9,12,10,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s4s6;s3;s1s3;s10;s2s9;s9;s12;s11;s13;s14s16;s2;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;/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-21500.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=000211517.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">000211517</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 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 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="38">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">10 12 18 5 9 10 7 8 26 6 7 19 8 20 21 22 23 24 25 12 13 11 15 27 28 14 16 29 17 30 31 32 33 17 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.219 1.3768 1.4493 1.4943 1.4404 1.4174 1.4949 1.5001 1.0271 1.5484 1.5546 1.1237 1.5447 1.1027 1.1021 1.1107 1.1078 1.1043 1.1108 1.4267 1.3986 1.5143 1.5227 1.1137 1.1096 1.3975 1.4007 1.0925 1.4001 1.0859 1.0945 1.0979 1.1001 1.3943 1.0883 1.0904 1.0939 1.0933 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">12 5 5 9 7 7 8 3 3 3 6 6 7 5 5 5 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 3 3 12 1 1 3 10 10 10 15 15 27 2 2 9 9 9 16 12 12 17 11 11 11 31 31 32 13 13 17 14 14 16 2 2 2 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">18 9 10 10 8 26 26 6 7 19 7 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 12 13 13 3 11 11 15 27 28 27 28 28 9 14 14 16 29 29 17 30 30 31 32 33 32 33 33 17 34 34 16 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">117.9307 118.2887 119.2837 121.5916 105.5455 109.0584 109.272 112.3165 112.1621 106.6793 104.9585 110.3415 110.4461 106.1547 110.1902 112.0176 111.1523 111.724 105.6886 107.676 107.942 111.7778 109.7911 112.842 106.7095 108.2789 111.1031 107.3582 112.2927 110.656 107.0501 121.6063 119.9825 118.4112 118.5941 124.8668 116.5334 111.0576 108.3758 110.7963 110.4065 110.2163 105.8463 113.8569 125.1421 120.9959 120.6128 119.3539 120.0326 119.1498 121.2073 119.6428 111.4498 111.4533 111.1774 108.122 108.1708 106.2502 120.1944 119.5946 120.211 120.6298 119.3322 120.0379 110.3922 110.4595 101.4337 112.1158 110.9328 111.0239</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">18 18 12 12 12 9 9 9 10 10 10 5 5 10 10 5 5 9 9 8 8 8 26 26 26 7 7 7 26 26 26 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 3 3 13 13 3 3 12 12 1 1 1 3 3 3 10 10 10 27 27 27 28 28 28 2 2 9 9 9 9 29 29 12 12 30 30 13 13 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">12 12 18 18 18 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">9 14 36 37 38 6 7 19 6 7 19 12 13 12 13 1 11 1 11 5 22 23 5 22 23 6 24 25 6 24 25 8 20 21 8 20 21 8 20 21 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 2 14 2 14 16 29 16 29 15 27 28 15 27 28 31 32 33 31 32 33 31 32 33 17 30 17 30 17 34 17 34 16 35 16 35 14 35 14 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-177.9156 2.8986 61.643 -62.9249 179.2925 65.9408 -51.9942 -173.0452 -124.3572 117.7079 -3.3432 94.7543 -85.1859 -74.6982 105.3615 7.2274 -173.5906 176.5777 -4.2403 28.0029 -90.4686 152.4787 -89.291 152.2374 35.1848 -24.0544 -147.8127 95.449 93.0953 -30.6631 -147.4013 -116.0546 123.4945 6.1406 6.0685 -114.3824 128.2637 125.0599 4.6089 -112.7449 101.1282 -141.595 -22.7039 -21.0952 96.1815 -144.9274 -140.0163 -22.7396 96.1515 10.8589 133.8994 -106.548 130.6846 -106.2749 13.2777 -111.5228 11.5177 131.0703 1.6883 -179.0884 -178.3705 0.8527 179.1268 -0.5733 -0.8154 179.4845 9.8152 -111.6245 132.6574 -169.3094 69.2509 -46.4672 -174.5007 64.6046 -53.7341 -54.2581 -175.1528 66.5085 62.3232 -58.5715 -176.9102 178.8041 -1.2916 -0.3272 179.5772 0.2642 -179.7708 179.9624 -0.0727 -0.2467 179.8573 179.8474 -0.0485 0.2831 -179.8216 -179.6816 0.2136</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10292 LenP2D= 33793.</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= 220 RedAO= T EigKep= 5.56D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 12 out of a maximum of 216</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="108">0.00063 0.00403 0.00456 0.00478 0.00586 0.01035 0.01223 0.01580 0.01686 0.01802 0.01952 0.01973 0.02067 0.02101 0.02105 0.02121 0.02132 0.02135 0.02174 0.02335 0.03183 0.03676 0.03879 0.04253 0.04506 0.04660 0.04919 0.05000 0.05425 0.05542 0.05618 0.05667 0.05805 0.06157 0.06334 0.07155 0.08425 0.08579 0.08933 0.09446 0.10025 0.10108 0.10626 0.11243 0.12907 0.15485 0.15745 0.15986 0.15998 0.16000 0.16000 0.16012 0.16021 0.16083 0.16178 0.16583 0.19364 0.21471 0.21906 0.22035 0.22522 0.23631 0.24329 0.24934 0.25232 0.25534 0.25843 0.26436 0.27497 0.27883 0.28503 0.29572 0.30129 0.30761 0.31308 0.31816 0.31897 0.32303 0.32499 0.32611 0.32694 0.32966 0.33201 0.33468 0.33653 0.33723 0.33791 0.34003 0.34283 0.34357 0.34405 0.34702 0.34803 0.35053 0.35318 0.35948 0.38642 0.39745 0.40911 0.41737 0.42002 0.43574 0.44701 0.45807 0.46573 0.47546 0.51305 0.83941</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.42681638D-08.</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">0.00092140 0.00000066</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000055 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">2.39895 2.64764 2.77287 2.83099 2.72653 2.65821 2.81179 2.82088 1.94850 2.96262 2.95555 2.08330 2.97172 2.08644 2.08428 2.09275 2.08017 2.08567 2.09095 2.70404 2.67302 2.89858 2.90921 2.09504 2.09054 2.67637 2.67134 2.06900 2.67025 2.06734 2.08872 2.08617 2.08345 2.66745 2.06845 2.07021 2.09176 2.09181 2.07752 2.05830 2.09090 2.06103 2.12624 1.82003 1.92611 1.92982 1.99009 1.97824 1.81185 1.80036 1.93553 1.95249 1.84030 1.92382 1.92748 1.94663 1.95900 1.86759 1.87054 1.89240 1.95349 1.88530 1.97496 1.88465 1.87100 1.92582 1.89612 1.97332 1.91570 1.88088 2.10681 2.10830 2.06808 2.11536 2.12940 2.03843 1.95773 1.87492 1.91992 1.92194 1.93396 1.85147 2.01857 2.16424 2.10036 2.11903 2.06338 2.10070 2.09290 2.10492 2.08537 1.92740 1.93929 1.93023 1.89348 1.90218 1.86976 2.08389 2.09635 2.10292 2.10198 2.08320 2.09799 1.94203 1.94250 1.83028 1.91502 1.91648 1.91591 -3.13308 0.01570 1.06432 -1.07743 3.13526 1.32884 -0.72415 -2.84636 -1.91820 2.31200 0.18979 1.68270 -1.45923 -1.34939 1.79186 0.05967 -3.08185 3.09356 -0.04795 0.64497 -1.38617 2.81997 -1.42781 2.82424 0.74719 -0.53783 -2.69353 1.53127 1.53241 -0.62328 -2.68167 -2.00360 2.17639 0.11640 0.14919 -1.95400 2.26920 2.24208 0.13888 -1.92111 1.67177 -2.57560 -0.49015 -0.48886 1.54696 -2.65077 -2.57004 -0.53422 1.55123 0.23193 2.35813 -1.82445 2.32009 -1.83688 0.26371 -1.86748 0.25873 2.35933 0.02235 -3.12614 -3.11891 0.01578 3.12376 -0.03135 -0.01817 3.10991 0.24284 -1.87152 2.40388 -2.89883 1.27000 -0.73780 -3.06465 1.11650 -0.95765 -0.97757 -3.07961 1.12943 1.06537 -1.03667 -3.11082 3.13083 -0.01108 -0.00325 3.13801 0.00784 3.14099 -3.11996 0.01319 -0.00742 3.14053 3.13450 -0.00075 0.00522 3.14041 -3.12790 0.00729</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="206">-0.00008 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00005 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="206">-0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00008 -0.00001 -0.00004 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00006 -0.00014 0.00004 0.00002 0.00005 0.00000 -0.00008 0.00003 0.00005 -0.00005 -0.00006 0.00006 0.00004 0.00006 -0.00009 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00006 0.00006 -0.00002 0.00004 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00006 0.00003 0.00001 0.00000 0.00022 0.00018 -0.00007 -0.00013 -0.00010 -0.00035 -0.00043 -0.00032 -0.00082 -0.00090 -0.00079 -0.00019 -0.00023 0.00029 0.00026 0.00001 0.00030 -0.00047 -0.00018 0.00016 0.00019 0.00011 0.00019 0.00022 0.00014 -0.00061 -0.00058 -0.00059 -0.00062 -0.00060 -0.00061 -0.00070 -0.00077 -0.00082 -0.00065 -0.00071 -0.00077 -0.00066 -0.00073 -0.00078 0.00038 0.00035 0.00037 0.00030 0.00027 0.00029 0.00024 0.00021 0.00023 0.00080 0.00082 0.00082 0.00086 0.00089 0.00089 0.00083 0.00085 0.00086 0.00003 0.00007 0.00007 0.00011 -0.00003 -0.00004 -0.00007 -0.00008 0.00017 0.00014 0.00015 -0.00013 -0.00015 -0.00014 0.00026 0.00026 0.00027 0.00031 0.00030 0.00032 0.00027 0.00027 0.00028 -0.00001 -0.00003 -0.00005 -0.00007 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 -0.00003 0.00002 0.00008 0.00003 0.00009 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="206">-0.00011 -0.00003 0.00001 0.00001 0.00006 0.00008 0.00012 0.00003 0.00010 -0.00016 0.00004 0.00000 0.00005 0.00006 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00008 0.00000 0.00009 0.00002 0.00001 0.00005 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00003 0.00010 -0.00011 -0.00005 0.00013 0.00000 -0.00017 -0.00013 -0.00007 -0.00002 0.00007 0.00013 0.00008 -0.00019 0.00001 0.00029 0.00003 -0.00006 -0.00024 -0.00001 -0.00007 -0.00004 -0.00002 0.00006 -0.00004 0.00010 -0.00009 0.00011 -0.00006 0.00003 -0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00010 0.00003 0.00007 0.00002 0.00007 0.00009 -0.00002 -0.00007 -0.00009 -0.00002 0.00001 0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00006 0.00000 -0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00001 0.00006 -0.00004 -0.00007 0.00002 0.00007 0.00007 -0.00002 -0.00008 -0.00020 0.00021 -0.00020 -0.00026 -0.00022 -0.00013 -0.00023 -0.00003 -0.00037 -0.00047 -0.00026 -0.00006 0.00023 0.00019 0.00049 -0.00015 -0.00028 -0.00041 -0.00054 -0.00004 -0.00006 -0.00015 0.00019 0.00017 0.00008 -0.00035 -0.00039 -0.00047 -0.00060 -0.00065 -0.00072 -0.00056 -0.00064 -0.00083 -0.00054 -0.00063 -0.00081 -0.00065 -0.00074 -0.00092 0.00036 0.00032 0.00047 0.00038 0.00033 0.00048 0.00030 0.00026 0.00040 0.00057 0.00066 0.00071 0.00089 0.00098 0.00102 0.00066 0.00075 0.00080 0.00034 -0.00005 0.00006 -0.00033 -0.00007 0.00002 0.00021 0.00031 0.00024 0.00021 0.00023 0.00037 0.00034 0.00036 0.00027 0.00027 0.00031 0.00036 0.00036 0.00040 0.00019 0.00019 0.00023 -0.00025 -0.00027 0.00017 0.00015 0.00007 -0.00019 -0.00003 -0.00029 0.00011 0.00012 0.00013 0.00013 -0.00024 -0.00024 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="206">-0.00012 -0.00004 -0.00001 0.00002 0.00008 0.00007 0.00011 0.00002 0.00013 -0.00018 0.00012 -0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00005 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00009 -0.00001 0.00010 0.00001 0.00001 0.00005 0.00004 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00002 0.00007 -0.00012 -0.00002 0.00007 -0.00013 -0.00013 -0.00010 -0.00003 -0.00002 -0.00001 0.00017 0.00013 -0.00024 -0.00005 0.00035 0.00008 0.00000 -0.00034 -0.00002 -0.00006 -0.00006 0.00001 0.00005 -0.00010 0.00016 -0.00010 0.00015 -0.00008 0.00000 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00010 0.00006 0.00004 0.00002 0.00011 0.00009 -0.00002 -0.00008 -0.00012 -0.00003 -0.00001 0.00004 -0.00004 0.00008 -0.00004 -0.00002 -0.00002 0.00004 0.00003 0.00000 0.00004 -0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00006 -0.00004 0.00007 -0.00004 -0.00006 0.00003 0.00001 0.00010 -0.00001 -0.00008 0.00002 0.00039 -0.00028 -0.00039 -0.00031 -0.00048 -0.00066 -0.00035 -0.00119 -0.00137 -0.00106 -0.00026 0.00000 0.00049 0.00074 -0.00014 0.00002 -0.00088 -0.00072 0.00012 0.00013 -0.00004 0.00038 0.00039 0.00022 -0.00095 -0.00098 -0.00106 -0.00123 -0.00125 -0.00134 -0.00126 -0.00141 -0.00165 -0.00119 -0.00134 -0.00158 -0.00131 -0.00146 -0.00170 0.00074 0.00067 0.00083 0.00068 0.00060 0.00077 0.00054 0.00047 0.00064 0.00136 0.00148 0.00153 0.00175 0.00187 0.00191 0.00149 0.00160 0.00165 0.00038 0.00003 0.00013 -0.00023 -0.00011 -0.00002 0.00014 0.00023 0.00040 0.00035 0.00038 0.00024 0.00019 0.00022 0.00053 0.00053 0.00058 0.00067 0.00066 0.00071 0.00046 0.00045 0.00051 -0.00026 -0.00030 0.00012 0.00009 0.00004 -0.00022 -0.00005 -0.00031 0.00007 0.00012 0.00010 0.00015 -0.00015 -0.00020 0.00011 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="206">2.39883 2.64760 2.77287 2.83101 2.72661 2.65828 2.81190 2.82090 1.94863 2.96244 2.95567 2.08328 2.97173 2.08651 2.08427 2.09279 2.08012 2.08568 2.09096 2.70408 2.67299 2.89857 2.90922 2.09503 2.09055 2.67635 2.67143 2.06899 2.67035 2.06735 2.08873 2.08622 2.08350 2.66743 2.06848 2.07023 2.09176 2.09180 2.07755 2.05838 2.09078 2.06101 2.12632 1.81990 1.92599 1.92971 1.99006 1.97822 1.81184 1.80053 1.93566 1.95225 1.84025 1.92417 1.92756 1.94663 1.95867 1.86757 1.87048 1.89234 1.95351 1.88535 1.97486 1.88481 1.87089 1.92597 1.89603 1.97332 1.91569 1.88092 2.10678 2.10833 2.06808 2.11526 2.12946 2.03847 1.95775 1.87503 1.92001 1.92192 1.93389 1.85135 2.01853 2.16422 2.10040 2.11899 2.06346 2.10065 2.09288 2.10490 2.08540 1.92742 1.93929 1.93027 1.89348 1.90219 1.86970 2.08394 2.09635 2.10286 2.10194 2.08327 2.09796 1.94197 1.94254 1.83029 1.91512 1.91647 1.91583 -3.13306 0.01609 1.06405 -1.07782 3.13495 1.32836 -0.72481 -2.84670 -1.91939 2.31063 0.18874 1.68244 -1.45924 -1.34891 1.79260 0.05953 -3.08183 3.09269 -0.04867 0.64508 -1.38604 2.81993 -1.42743 2.82463 0.74741 -0.53878 -2.69450 1.53021 1.53119 -0.62453 -2.68300 -2.00486 2.17498 0.11476 0.14801 -1.95534 2.26762 2.24077 0.13742 -1.92281 1.67251 -2.57493 -0.48931 -0.48818 1.54756 -2.65000 -2.56949 -0.53375 1.55187 0.23329 2.35961 -1.82293 2.32184 -1.83502 0.26563 -1.86599 0.26033 2.36098 0.02273 -3.12612 -3.11878 0.01556 3.12365 -0.03137 -0.01803 3.11014 0.24324 -1.87117 2.40426 -2.89859 1.27019 -0.73757 -3.06412 1.11703 -0.95707 -0.97691 -3.07895 1.13014 1.06583 -1.03621 -3.11031 3.13057 -0.01138 -0.00313 3.13810 0.00788 3.14077 -3.12000 0.01288 -0.00735 3.14064 3.13460 -0.00059 0.00507 3.14021 -3.12779 0.00735</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000080 0.000013 0.005275 0.000921</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.084623e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">10 12 18 5 9 10 7 8 26 6 7 19 8 20 21 22 23 24 25 12 13 11 15 27 28 14 16 29 17 30 31 32 33 17 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2695 1.4011 1.4673 1.4981 1.4428 1.4067 1.4879 1.4927 1.0311 1.5678 1.564 1.1024 1.5726 1.1041 1.103 1.1074 1.1008 1.1037 1.1065 1.4309 1.4145 1.5339 1.5395 1.1086 1.1063 1.4163 1.4136 1.0949 1.413 1.094 1.1053 1.104 1.1025 1.4116 1.0946 1.0955 1.1069 1.1069 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">12 5 5 9 7 7 8 3 3 3 6 6 7 5 5 5 8 8 20 4 4 4 5 5 22 4 4 4 6 6 24 3 3 12 1 1 3 10 10 10 15 15 27 2 2 9 9 9 16 12 12 17 11 11 11 31 31 32 13 13 17 14 14 16 2 2 2 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">18 9 10 10 8 26 26 6 7 19 7 19 19 8 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 12 13 13 3 11 11 15 27 28 27 28 28 9 14 14 16 29 29 17 30 30 31 32 33 32 33 33 17 34 34 16 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">117.9321 119.7999 118.0882 121.8248 104.28 110.358 110.5703 114.0236 113.3448 103.8114 103.1533 110.8975 111.8695 105.4414 110.2268 110.4366 111.5339 112.2427 107.0052 107.1742 108.4265 111.927 108.02 113.1568 107.9825 107.2002 110.3413 108.6395 113.0627 109.7615 107.7666 120.7113 120.7967 118.492 121.2012 122.0056 116.7932 112.1697 107.4252 110.0033 110.1189 110.808 106.0814 115.6553 124.0016 120.3418 121.4113 118.2231 120.361 119.9142 120.6032 119.4826 110.4318 111.113 110.5938 108.4886 108.987 107.1295 119.398 120.1119 120.4883 120.4343 119.3585 120.2061 111.2702 111.2973 104.8675 109.7227 109.8063 109.7734</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">18 18 12 12 12 9 9 9 10 10 10 5 5 10 10 5 5 9 9 8 8 8 26 26 26 7 7 7 26 26 26 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 20 20 20 21 21 21 3 3 13 13 3 3 12 12 1 1 1 3 3 3 10 10 10 27 27 27 28 28 28 2 2 9 9 9 9 29 29 12 12 30 30 13 13 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">12 12 18 18 18 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">9 14 36 37 38 6 7 19 6 7 19 12 13 12 13 1 11 1 11 5 22 23 5 22 23 6 24 25 6 24 25 8 20 21 8 20 21 8 20 21 4 22 23 4 22 23 4 22 23 4 24 25 4 24 25 4 24 25 2 14 2 14 16 29 16 29 15 27 28 15 27 28 31 32 33 31 32 33 31 32 33 17 30 17 30 17 34 17 34 16 35 16 35 14 35 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-179.512 0.8996 60.9811 -61.7322 179.6371 76.1368 -41.4908 -163.0842 -109.9045 132.4678 10.8744 96.4117 -83.6079 -77.3145 102.6659 3.4188 -176.5768 177.2482 -2.7473 36.9538 -79.4218 161.5722 -81.8074 161.817 42.811 -30.8156 -154.3277 87.7354 87.8008 -35.7113 -153.6482 -114.7979 124.6979 6.6694 8.5481 -111.9561 130.0154 128.4614 7.9572 -110.0713 95.7851 -147.571 -28.0834 -28.0095 88.6344 -151.878 -147.2523 -30.6084 88.8792 13.2884 135.1112 -104.5335 132.9315 -105.2457 15.1096 -106.9987 14.824 135.1794 1.2806 -179.1148 -178.7002 0.9044 178.9781 -1.7961 -1.0411 178.1848 13.9138 -107.2299 137.7319 -166.0908 72.7655 -42.2726 -175.5915 63.9709 -54.8693 -56.0109 -176.4485 64.7113 61.0411 -59.3966 -178.2367 179.3836 -0.635 -0.1865 179.7949 0.4492 179.9654 -178.7603 0.756 -0.425 179.9388 179.5934 -0.0427 0.2991 179.9322 -179.2152</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.452771"
                                 y3="3.024648"
                                 z3="0.646217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.164239"
                                 y3="-0.561842"
                                 z3="1.593814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.426889"
                                 y3="0.883255"
                                 z3="-0.103761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.514802"
                                 y3="-1.667972"
                                 z3="0.568874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.85245"
                                 y3="0.688148"
                                 z3="0.299384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.754553"
                                 y3="0.301786"
                                 z3="-0.898276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.019844"
                                 y3="-0.47342"
                                 z3="1.31897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.278634"
                                 y3="-1.120392"
                                 z3="-0.600364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.311926"
                                 y3="-0.260046"
                                 z3="-0.574758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.21503"
                                 y3="2.112091"
                                 z3="0.191105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.697394"
                                 y3="2.189935"
                                 z3="-0.108537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.129951"
                                 y3="-1.034263"
                                 z3="0.301029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.236237"
                                 y3="-0.63537"
                                 z3="-1.919949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.826469"
                                 y3="-2.152358"
                                 z3="-0.165557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.203615"
                                 y3="3.621754"
                                 z3="0.002662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.934696"
                                 y3="-1.755528"
                                 z3="-2.38833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.720118"
                                 y3="-2.507596"
                                 z3="-1.515608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.932598"
                                 y3="-1.308979"
                                 z3="2.569444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.195883"
                                 y3="1.658544"
                                 z3="0.750013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.585751"
                                 y3="1.019831"
                                 z3="-0.995881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.210449"
                                 y3="0.343775"
                                 z3="-1.855831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.786778"
                                 y3="-0.202375"
                                 z3="2.075255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.087965"
                                 y3="-0.694715"
                                 z3="1.875527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.19811"
                                 y3="-1.788467"
                                 z3="-1.475964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.350719"
                                 y3="-1.090332"
                                 z3="-0.311119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.709799"
                                 y3="-2.205922"
                                 z3="0.225998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.235841"
                                 y3="1.530824"
                                 z3="0.609701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.917401"
                                 y3="1.782675"
                                 z3="-1.117003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.378865"
                                 y3="-0.048368"
                                 z3="-2.605917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.444638"
                                 y3="-2.748026"
                                 z3="0.499456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.290346"
                                 y3="3.672496"
                                 z3="-0.117116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.745765"
                                 y3="4.269636"
                                 z3="-0.756346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.945141"
                                 y3="4.060036"
                                 z3="0.977991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.860999"
                                 y3="-2.03482"
                                 z3="-3.437594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.260441"
                                 y3="-3.380811"
                                 z3="-1.882337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.527601"
                                 y3="-2.318941"
                                 z3="2.681165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.991277"
                                 y3="-1.317893"
                                 z3="2.296556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.764939"
                                 y3="-0.7158"
                                 z3="3.47939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O2/c1-3-14(17)16(11-8-9-15-10-11)12-6-4-5-7-13(12)18-2/h4-7,11,15H,3,8-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,11,16,17,13,14,6,8,7,5,9,12,10,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s4s6;s3;s1s3;s10;s2s9;s9;s12;s11;s13;s14s16;s2;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4552965 0.4145915 0.3159335</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13241 0.85928 0.96753 0.84069 1.22731 1.15220 1.04035 0.36453 0.31099 0.35428 1.13227 0.85936 0.93940 0.91321 1.24141 1.21276 0.99781 0.40627 0.39722 0.17422 1.15919 0.83098 0.81077 0.77424 0.95456 0.95774 1.16949 0.13164 0.08584 0.39765 1.15951 0.83080 0.85016 0.75388 1.01552 1.00464 0.98384 0.20656 0.25918 0.18402 1.17441 0.81402 0.73510 0.56564 0.75337 0.95293 0.86980 0.03558 0.15512 0.05985 1.17429 0.81414 0.72751 0.61930 0.90499 0.87633 0.88910 0.18389 0.11802 0.16816 1.17434 0.81412 0.73015 0.66484 0.94520 0.79937 0.88473 0.27298 0.11400 0.13873 1.17436 0.81425 0.73376 0.61793 0.90468 0.86914 0.84992 0.19176 0.14518 0.14183 1.17430 0.81391 0.75312 0.36655 0.84404 0.82783 0.92454 0.07868 0.01317 -0.07732 1.17453 0.81406 0.79377 0.23121 0.91616 0.82933 0.74959 0.06871 0.05433 0.14408 1.17421 0.81416 0.72332 0.64251 0.86575 0.90458 0.92703 0.14565 0.09274 0.19489 1.17440 0.81378 0.77513 0.30647 0.87797 0.90138 0.77715 0.10451 0.04039 -0.02863 1.17438 0.81395 0.75511 0.53272 0.82816 0.87820 0.91742 0.19605 0.12666 0.10135 1.17427 0.81405 0.74553 0.53069 0.85236 0.87965 0.92944 0.23305 0.16633 0.05579 1.17421 0.81435 0.72449 0.68998 0.91831 0.86833 0.93606 0.19988 0.12787 0.24698 1.17434 0.81413 0.75084 0.53037 0.82868 0.86980 0.93676 0.13732 0.08192 0.14319 1.17438 0.81408 0.75429 0.54144 0.82538 0.88383 0.91040 0.16895 0.15310 0.00297 1.17432 0.81425 0.75083 0.68949 0.90120 0.91784 0.83372 0.14907 0.17053 0.14719 0.50256 0.21993 0.51575 0.24002 0.51707 0.26025 0.51513 0.25694 0.51039 0.21022 0.51677 0.26222 0.51574 0.26537 0.50946 0.22278 0.50617 0.24819 0.50874 0.25230 0.51620 0.23575 0.51835 0.23124 0.51545 0.27395 0.51232 0.26487 0.50949 0.25239 0.51845 0.24602 0.51790 0.25030 0.51613 0.25482 0.51678 0.25647 0.51286 0.23553</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4844 -3.6176 -0.9804</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1176</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.3747 -118.1518 -98.5765</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5526 -8.8853 -2.5881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6596 -11.1174 8.4579 7.5526 -8.8853 -2.5881</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.1756 -40.8259 12.7900 -42.2678 13.2677 6.2784 -13.1632 -12.5460 -15.6391 11.6913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2250.3258 -2380.0998 -1027.5283 173.4420 -22.1000 128.6646 -116.9977 3.4708 -86.6263 -756.8211 -556.1989 -540.9679 -10.7747 -10.2252 62.5952</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="0.482253"
                                 y3="3.043846"
                                 z3="0.683771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.240726"
                                 y3="-0.584422"
                                 z3="1.719702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.415409"
                                 y3="0.817747"
                                 z3="-0.009356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.565952"
                                 y3="-1.705091"
                                 z3="0.239414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.847348"
                                 y3="0.638927"
                                 z3="0.392969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.83829"
                                 y3="0.509344"
                                 z3="-0.814957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.103601"
                                 y3="-0.672478"
                                 z3="1.205793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.417145"
                                 y3="-0.950158"
                                 z3="-0.726939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.342111"
                                 y3="-0.313867"
                                 z3="-0.486157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.184171"
                                 y3="2.070254"
                                 z3="0.215212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.672691"
                                 y3="2.196599"
                                 z3="-0.132746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.188129"
                                 y3="-1.052788"
                                 z3="0.400282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.266038"
                                 y3="-0.717911"
                                 z3="-1.839585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.913808"
                                 y3="-2.173676"
                                 z3="-0.071771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.136478"
                                 y3="3.663908"
                                 z3="-0.176767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.985931"
                                 y3="-1.837395"
                                 z3="-2.315832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.806199"
                                 y3="-2.563539"
                                 z3="-1.425689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.084945"
                                 y3="-1.311979"
                                 z3="2.67419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.068156"
                                 y3="1.540488"
                                 z3="0.98777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.637051"
                                 y3="1.267533"
                                 z3="-0.736455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.311665"
                                 y3="0.692939"
                                 z3="-1.766519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.921913"
                                 y3="-0.47513"
                                 z3="1.925399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.223408"
                                 y3="-1.007549"
                                 z3="1.775617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.439814"
                                 y3="-1.46585"
                                 z3="-1.702479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.452277"
                                 y3="-0.919201"
                                 z3="-0.337265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.760426"
                                 y3="-2.130979"
                                 z3="-0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.2423"
                                 y3="1.639586"
                                 z3="0.638216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.881053"
                                 y3="1.689592"
                                 z3="-1.093659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.358976"
                                 y3="-0.131271"
                                 z3="-2.52072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.559258"
                                 y3="-2.743677"
                                 z3="0.602988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.226517"
                                 y3="3.718964"
                                 z3="-0.351354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.624469"
                                 y3="4.218796"
                                 z3="-0.982164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.898784"
                                 y3="4.174353"
                                 z3="0.77112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.911896"
                                 y3="-2.130935"
                                 z3="-3.367712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.370777"
                                 y3="-3.432585"
                                 z3="-1.780868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.748621"
                                 y3="-2.360181"
                                 z3="2.789976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.14813"
                                 y3="-1.292601"
                                 z3="2.366673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.963053"
                                 y3="-0.774419"
                                 z3="3.625403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O2/c1-3-14(17)16(11-8-9-15-10-11)12-6-4-5-7-13(12)18-2/h4-7,11,15H,3,8-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,11,16,17,13,14,6,8,7,5,9,12,10,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s4s6;s3;s1s3;s10;s2s9;s9;s12;s11;s13;s14s16;s2;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.148029 0.000000 2.332469 2.774618 0.000000 5.204964 4.235321 3.324369 0.000000 2.780591 3.576731 1.498096 2.456499 0.000000 3.771046 4.925362 2.571859 2.467709 1.567750 0.000000 4.088073 3.384727 2.558778 1.487933 1.564011 2.453549 0.000000 5.153228 5.274047 3.556800 1.492746 2.498728 1.572567 2.353286 0.000000 3.650007 2.397190 1.442819 3.304359 2.544486 3.301626 2.995464 3.820320 0.000000 1.269469 3.229103 1.406662 4.670865 2.491458 3.554286 3.706444 4.793746 2.490160 0.000000 2.455262 3.369309 2.505318 5.773022 3.885021 4.864276 4.927846 6.013449 2.863177 1.533861 0.000000 4.433165 1.401072 2.497606 3.813726 3.475064 4.486548 3.410127 4.742331 1.430917 3.285661 3.328278 0.000000 4.591088 3.692745 2.484423 3.649237 3.360314 3.491829 3.858961 3.854576 1.414499 3.464499 3.658735 2.445281 0.000000 5.790897 2.487598 3.791801 4.514937 4.719429 5.507572 4.474968 5.508657 2.469987 4.591834 4.377346 1.416275 2.821270 0.000000 2.825377 4.737856 3.826328 7.149279 5.034479 5.925105 6.220448 7.241202 4.374719 2.550467 1.539490 4.845572 5.046172 5.842772 0.000000 5.914364 4.233249 3.785943 4.377518 4.636512 4.731223 4.827430 4.764331 2.466445 4.724269 4.637954 2.834391 1.413613 2.451500 6.013625 0.000000 6.413237 3.759009 4.286565 4.756596 5.187650 5.602400 5.078124 5.511313 2.843817 5.176443 4.934414 2.449194 2.439211 1.413034 6.360030 1.411553 0.000000 5.433736 1.467341 4.241334 5.264362 4.947012 6.303142 4.484313 6.478548 3.744528 4.593366 4.512091 2.458072 4.902602 2.883074 5.734985 5.136557 4.295708 0.000000 2.206261 3.999958 2.061113 3.367732 1.102433 2.214992 2.223963 3.311090 3.379420 2.439359 3.959794 4.203999 4.306131 5.547403 4.852216 5.625951 6.138277 5.313080 0.000000 3.889098 5.766729 3.333161 3.306972 2.207664 1.104098 3.144430 2.228587 4.289197 4.018926 5.424112 5.473429 4.515860 6.564736 6.276106 5.788521 6.691871 7.143362 2.347103 0.000000 3.857127 5.138567 2.588240 3.136714 2.209500 1.102955 3.277543 2.236644 3.113762 3.471807 4.561282 4.471146 2.939454 5.379988 5.580317 4.192669 5.260952 6.562756 2.892013 1.774215 0.000000 4.458337 4.169151 3.420141 2.117086 2.178108 2.913028 1.107435 2.739672 4.061460 4.364799 5.699516 4.421777 4.939340 5.500722 6.865716 5.925795 6.160055 5.131240 2.381337 3.260945 3.920082 0.000000 4.260896 2.500823 2.677815 2.156133 2.238728 3.408795 1.100778 3.328448 2.836841 3.726796 4.721843 2.776527 3.920718 3.822933 6.076441 4.723323 4.674183 3.441701 2.797641 4.160791 4.077093 1.786288 0.000000 5.897348 5.864784 4.150724 2.142853 3.370005 2.247425 3.297416 1.103689 4.136359 5.414317 6.481921 5.100008 3.783061 5.641054 7.728987 4.483466 5.366767 7.049955 4.261098 2.905768 2.436635 3.796214 4.149657 0.000000 5.701697 6.062464 4.406906 2.123300 3.121964 2.207688 2.821025 1.106483 4.834745 5.544251 6.874974 5.689991 4.955803 6.493938 8.027598 5.859345 6.561786 7.208218 3.672849 2.367647 3.037101 2.767464 3.859751 1.785418 0.000000 5.410343 3.905347 3.249421 1.031101 2.843351 2.908608 2.084364 2.091186 2.789549 4.652091 5.525072 3.204769 2.941388 3.678479 6.983622 3.453183 3.782354 4.895794 3.884540 3.913426 3.255592 2.965418 2.371942 2.322119 2.953526 0.000000 3.065487 2.668141 2.856253 5.870706 4.217426 5.403845 4.955263 6.371792 2.948035 2.144831 1.108648 2.901166 3.950051 3.892679 2.184782 4.732257 4.702781 3.589107 4.325741 6.049373 5.236170 5.726950 4.506898 6.885419 7.233001 5.569189 0.000000 3.252458 3.673712 2.685064 5.751244 4.149088 4.872664 5.171491 5.930739 2.598317 2.176570 1.106266 3.198851 2.993451 3.996269 2.191770 3.838566 4.266728 4.821585 4.466635 5.545738 4.361759 6.072003 5.014478 6.216036 6.891227 5.346065 1.769856 0.000000 4.512796 4.554730 2.685287 3.868590 3.361255 3.076851 4.150123 3.638766 2.159702 3.553454 3.905005 3.431469 1.094867 3.915905 5.111241 2.182112 3.435550 5.861221 4.245653 3.985728 2.249697 5.143428 4.469185 3.455746 4.705680 3.339160 4.458861 3.220213 0.000000 6.538559 2.765495 4.680529 5.242006 5.559164 6.459585 5.137655 6.379875 3.464961 5.381946 5.072834 2.186365 3.915195 1.093987 6.468687 3.437472 2.171422 2.562151 6.317839 7.501878 6.414888 6.077690 4.324091 6.552625 7.305780 4.444222 4.394849 4.795044 5.009821 0.000000 3.909251 5.172212 4.668795 7.957517 5.982036 6.877388 7.079521 8.128961 4.960010 3.506439 2.186266 5.243052 5.537611 6.043556 1.105304 6.304960 6.530034 5.980592 5.879844 7.298383 6.467687 7.783137 6.831234 8.552649 8.970878 7.687856 2.504345 2.545514 5.690889 6.566714 0.000000 2.931574 5.524333 4.083454 7.358283 5.173004 5.805533 6.527651 7.225033 4.736613 2.850334 2.193882 5.467280 5.191492 6.463454 1.103956 6.234088 6.799251 6.646084 4.968848 6.037709 5.342287 7.152374 6.559760 7.647289 7.983844 7.233480 3.108001 2.544630 5.022379 7.201568 1.792850 0.000000 2.637236 4.896815 4.151077 7.401651 5.164857 6.195789 6.300777 7.534181 4.914071 2.770590 2.186230 5.288247 5.780648 6.403761 1.102516 6.819361 7.087576 5.810006 4.766633 6.431785 6.023930 6.796262 6.132634 8.150534 8.216373 7.360426 2.561388 3.106727 5.871293 6.951521 1.797276 1.775170 0.000000 6.718372 5.327439 4.662083 5.028730 5.424783 5.248954 5.668973 5.206583 3.453946 5.569282 5.456314 3.928929 2.179206 3.445124 6.727698 1.094576 2.181371 6.208970 6.428862 6.258276 4.574869 6.742165 5.681140 4.706668 6.279033 4.111433 5.659881 4.550495 2.516181 4.342316 6.976905 6.820387 7.606611 0.000000 7.493890 4.652207 5.382045 5.606877 6.252628 6.603497 6.046353 6.385394 3.939310 6.248745 5.906889 3.437951 3.435524 2.171332 7.279302 2.179132 1.095509 4.942288 7.218098 7.699085 6.240626 7.106020 5.607812 6.134914 7.413175 4.596242 5.620977 5.191221 4.347138 2.488551 7.343054 7.729071 8.037470 2.518075 0.000000 6.214211 2.134658 4.755892 5.054706 5.260351 6.501497 4.494173 6.406402 4.110805 5.357767 5.414085 2.781019 5.131076 2.872572 6.726191 5.188861 4.220959 1.106910 5.747256 7.389282 6.824156 5.110264 3.419282 6.921115 7.092757 4.643932 4.568581 5.612559 6.132984 2.363709 7.000581 7.584682 6.840941 6.218503 4.736005 0.000000 5.900561 2.135013 4.774714 6.111146 5.707986 7.014770 5.414136 7.265709 4.119502 4.972186 4.538561 2.786720 5.131211 2.871559 5.662111 5.186305 4.218775 1.106936 6.094047 7.888116 7.129867 6.140717 4.420514 7.745258 8.075698 5.622120 3.522189 4.740554 6.126588 2.358596 5.701718 6.626594 5.830458 6.211820 4.731374 1.810398 0.000000 5.404800 2.046839 4.626396 5.730877 5.192815 6.664663 4.733136 6.922448 4.443476 4.783930 4.799473 3.328573 5.722687 3.953408 5.846821 6.114160 5.360884 1.099378 5.344768 7.386240 7.035564 5.180973 3.691827 7.619407 7.541893 5.538107 3.850803 5.324248 6.601536 3.656287 6.132000 6.802684 5.713266 7.200605 6.038199 1.805149 1.804805 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4348695 0.4128737 0.3037799</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= 216 216 216 217 217 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11026 NPrTT= 55716 LenC2= 10258 LenP2D= 33563.</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= 220 RedAO= T EigKep= 5.96D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38.</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">-803.998467865442</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.959033599157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039434266285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.210221048336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251187449178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.160294807541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049926240795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.326728550719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166433743178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.353185523174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026456972455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354162912372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000977389197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354451736770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288824398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354472371687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020634917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354475768310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003396623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354479166584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003398274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354479464201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354479532318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354479776884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000244566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354479784081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354479784730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354479784965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.354479784966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-804.354479785</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">8.009962144567e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.711819643089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.687875541283e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   939524096 MDV=   643857426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857426 LenY=   643808585</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=  24310 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">-1.37087772e+00 -1.42329147e+00 -3.85734730e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029195398 0.059267766 0.027340276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001336281 0.006047272 0.005843547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007746157 -0.002432516 0.002363272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006083861 0.001293767 -0.004739172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002042893 0.013991116 0.004159282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005895356 0.006035575 -0.006056216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007775329 -0.005261113 0.009371558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011877597 -0.009573750 0.005791673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004137042 0.005411740 0.000798498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012498785 -0.056555929 -0.022932368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009822398 -0.005137607 -0.002064421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008428507 0.010023522 -0.005715407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003520271 0.002071690 -0.005849501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004006481 -0.004385498 0.003649922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000570973 0.007864753 0.003001429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001759590 -0.002511078 -0.012467411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005664899 -0.009321651 -0.002947118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005678436 0.011064324 0.007400609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009720874 -0.009599668 -0.005936169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001328974 0.000728569 0.000593258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038686 0.000574239 0.002385784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000506859 0.002051034 -0.002520325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003844204 0.000867426 -0.003527805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000890239 -0.001965573 0.001562849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001613454 0.001311078 -0.002095547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002801563 -0.003496344 -0.001097720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002489865 0.002080460 -0.002042000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001913375 -0.000551371 0.002018003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001190961 0.001736595 -0.000266668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003198047 -0.002706246 0.003736785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006891342 -0.000647180 -0.001264088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001868120 0.001891645 -0.003304920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000793925 -0.000019349 0.002277255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071138 -0.001426257 -0.004401274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001848436 -0.002776424 -0.001245784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000339236 -0.008317041 0.002592033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008487958 -0.002777876 0.000712876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004807029 -0.004850097 0.004875007</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059267766</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010138096</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365262102489</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365358028600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095926111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365691392974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333364374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365685552839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005840135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365692319038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006766199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365692382160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365692443882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365692447192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365692447365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365692447398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365692447382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-804.365692447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.003552733536e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.679115683479e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.671898420090e+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=301063491.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166466 IEndB=      166466 NGot=   939524096 MDV=   643857426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857426 LenY=   643808585</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.810315 -18.718589 -14.023053 -13.971026 -9.984377 -9.982384 -9.964730 -9.956444 -9.925523 -9.925169 -9.924279 -9.922706 -9.918230 -9.910534 -9.907972 -9.894670 -9.887763 -9.872491 -0.986914 -0.932362 -0.855766 -0.821157 -0.783664 -0.703085 -0.696182 -0.692080 -0.667339 -0.648234 -0.642292 -0.581118 -0.571594 -0.555074 -0.533831 -0.516799 -0.511449 -0.480553 -0.455591 -0.446049 -0.432404 -0.431941 -0.425158 -0.417428 -0.404372 -0.398989 -0.395871 -0.387410 -0.375516 -0.354879 -0.353247 -0.343726 -0.341114 -0.329106 -0.326629 -0.323186 -0.311404 -0.303178 -0.300552 -0.296016 -0.295915 -0.291023 -0.286455 -0.279426 -0.246218 -0.213949 -0.202037 -0.187082 -0.163954 -0.059477 -0.044917 -0.009541 0.024334 0.061625 0.073713 0.076351 0.083271 0.094631 0.100984 0.108169 0.110484 0.114377 0.122406 0.127914 0.130309 0.139376 0.143658 0.151513 0.153663 0.155897 0.157840 0.166918 0.177182 0.177784 0.182916 0.185489 0.194676 0.195752 0.200355 0.203876 0.215652 0.217839 0.237838 0.239172 0.242279 0.247061 0.252673 0.254817 0.268244 0.273731 0.279935 0.285063 0.294718 0.296795 0.302962 0.304667 0.312171 0.316748 0.323915 0.328224 0.343815 0.350602 0.354986 0.365938 0.375091 0.376799 0.384977 0.392501 0.395990 0.407042 0.412869 0.417937 0.420051 0.425212 0.434338 0.445478 0.447756 0.471440 0.476832 0.485633 0.487641 0.497656 0.527458 0.531404 0.536097 0.562330 0.576166 0.587496 0.602129 0.607382 0.615129 0.624429 0.652517 0.667848 0.676861 0.686025 0.705535 0.723071 0.762001 0.778575 0.801335 0.828948 0.836176 0.855006 0.873688 0.883832 0.896921 0.906864 0.918416 0.928290 0.942388 0.953974 0.966744 0.995946 1.011175 1.026811 1.040949 1.045459 1.056452 1.064181 1.072522 1.096817 1.101900 1.111138 1.119760 1.123220 1.152177 1.164260 1.173778 1.199080 1.210286 1.212523 1.239627 1.263997 1.291814 1.335452 1.373976 1.394339 1.480616 1.497281 1.533538 1.649045 1.715982 1.827916 22.302350 22.456496 22.496955 22.506270 22.543426 22.574452 22.596106 22.609295 22.640998 22.655169 22.669917 22.683054 22.690591 22.768827 31.517669 31.584456 41.565035 41.580526</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.115997 29.117601 22.045435 22.048875 15.958141 15.955331 15.958104 15.955156 15.955670 15.958800 15.954243 15.954271 15.955642 15.958921 15.957179 15.956164 15.957178 15.957433 2.525413 2.419456 1.972613 1.744991 1.610334 1.632664 1.589161 1.601009 1.574000 1.597265 1.534072 1.576802 1.473251 1.554794 1.423673 1.484085 1.422216 1.614041 1.135958 1.348916 1.273829 1.309311 1.231146 1.210637 1.313925 1.035673 1.199672 1.373729 1.115686 1.348422 1.278917 1.454288 1.683168 1.353098 1.338515 1.383780 1.325562 1.349854 1.512768 1.676598 1.541551 1.491642 1.381836 1.401327 1.225152 1.719541 2.029689 2.290948 1.772516 1.455671 1.590241 2.113063 1.927049 1.187117 1.457202 1.479612 1.472201 1.357077 1.159156 1.355994 1.214116 1.185672 1.184903 1.198817 1.178198 1.386248 1.362869 1.278600 1.761021 1.562990 1.459087 1.177777 1.344004 1.428554 1.397140 1.418381 1.508220 1.106995 1.272258 1.457409 1.391214 1.171349 1.549876 1.298453 1.739699 1.383161 1.402787 1.323273 1.394310 1.404983 1.439303 1.578027 1.511717 1.929581 1.628272 1.303305 1.481987 1.635477 1.967873 1.582916 1.700192 1.990100 1.568085 2.026965 2.113924 1.936963 1.936583 2.038482 2.205309 1.814608 2.295208 2.289369 1.903604 2.531127 1.919966 2.006860 1.919818 2.220613 2.003588 2.084119 1.966134 2.337354 3.121812 1.874458 1.846132 1.789986 1.842796 2.444356 2.553007 2.029832 2.203000 2.164165 2.005226 2.155501 2.266988 2.707916 2.336261 2.279707 2.371043 2.581508 2.455018 2.512557 2.680435 2.724080 2.779332 2.777411 2.769827 2.911253 2.896944 3.097518 2.863905 2.947617 2.956380 2.906997 2.724220 2.942892 2.652932 2.841179 2.787243 2.887942 2.865694 2.833054 2.584301 2.785693 2.832848 2.696435 2.743441 2.951646 2.639148 2.689309 2.711816 2.939392 2.740397 2.989744 2.772408 2.933821 2.785208 3.023886 2.932535 3.424605 3.651730 4.053892 5.012361 5.511652 57.406394 57.405414 57.407169 57.396903 57.406573 57.406110 57.403381 57.408033 57.392833 57.397708 57.388067 57.384601 57.382651 57.383750 80.073129 80.070545 105.841991 105.842423</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.003552733536D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4124.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T15:52:49.000+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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.249579 -0.273942 -0.272090 -0.248094 -0.115830 -0.475737 -0.538444 -0.442800 0.281188 0.224229 -0.484838 0.257443 -0.324007 -0.381172 -0.700449 -0.267352 -0.228805 -0.548436 0.277511 0.244229 0.222683 0.227931 0.279381 0.221008 0.218895 0.267756 0.245640 0.238956 0.248046 0.250408 0.210603 0.222810 0.238122 0.235533 0.231795 0.229052 0.226743 0.251613</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="62">-9.98238 -9.96473 -9.95644 -9.92552 -9.92517 -9.92428 -9.92271 -9.91823 -9.91053 -9.90797 -9.89467 -9.88776 -9.87249 -0.98691 -0.93236 -0.85577 -0.82116 -0.78366 -0.70309 -0.69618 -0.69208 -0.66734 -0.64823 -0.64229 -0.58112 -0.57159 -0.55507 -0.53383 -0.51680 -0.51145 -0.48055 -0.45559 -0.44605 -0.43240 -0.43194 -0.42516 -0.41743 -0.40437 -0.39899 -0.39587 -0.38741 -0.37552 -0.35488 -0.35325 -0.34373 -0.34111 -0.32911 -0.32663 -0.32319 -0.31140 -0.30318 -0.30055 -0.29602 -0.29592 -0.29102 -0.28646 -0.27943 -0.24622 -0.21395 -0.20204 -0.18708 -0.16395</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05948 -0.04492 -0.00954 0.02433 0.06163 0.07371 0.07635 0.08327 0.09463 0.10098 0.10817 0.11048 0.11438 0.12241 0.12791 0.13031 0.13938 0.14366 0.15151 0.15366 0.15590 0.15784 0.16692 0.17718 0.17778 0.18292 0.18549 0.19468 0.19575 0.20036 0.20388 0.21565 0.21784 0.23784 0.23917 0.24228 0.24706 0.25267 0.25482 0.26824 0.27373 0.27994 0.28506 0.29472 0.29679 0.30296 0.30467 0.31217 0.31675 0.32392 0.32822 0.34381 0.35060 0.35499 0.36594 0.37509 0.37680 0.38498 0.39250 0.39599 0.40704 0.41287 0.41794 0.42005 0.42521 0.43434 0.44548 0.44776 0.47144 0.47683 0.48563 0.48764 0.49766 0.52746 0.53140 0.53610 0.56233 0.57617 0.58750 0.60213 0.60738 0.61513 0.62443 0.65252 0.66785 0.67686 0.68602 0.70554 0.72307 0.76200 0.77858 0.80133 0.82895 0.83618 0.85501 0.87369 0.88383 0.89692 0.90686 0.91842 0.92829 0.94239 0.95397 0.96674 0.99595 1.01118 1.02681 1.04095 1.04546 1.05645 1.06418 1.07252 1.09682 1.10190 1.11114 1.11976 1.12322 1.15218 1.16426 1.17378 1.19908 1.21029 1.21252 1.23963 1.26400 1.29181 1.33545 1.37398 1.39434 1.48062 1.49728 1.53354 1.64905 1.71598 1.82792 22.30235 22.45650 22.49695 22.50627 22.54343 22.57445 22.59611 22.60930 22.64100 22.65517 22.66992 22.68305 22.69059 22.76883 31.51767 31.58446 41.56503 41.58053</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">9   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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </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="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13251 0.85921 0.97054 0.86525 1.22410 1.12051 1.03527 0.38741 0.32092 0.37252 1.13232 0.85934 0.94223 0.91833 1.22422 1.21442 0.99118 0.39680 0.40396 0.18890 1.15918 0.83100 0.81110 0.76849 0.96130 0.95668 1.16430 0.13601 0.07104 0.39498 1.15947 0.83084 0.84732 0.74722 0.99971 1.05584 0.95830 0.18128 0.31763 0.13052 1.17441 0.81402 0.73586 0.56110 0.74434 0.95087 0.87888 0.03015 0.12204 0.09570 1.17434 0.81417 0.72735 0.62624 0.89315 0.87630 0.88100 0.16759 0.12947 0.16649 1.17434 0.81412 0.73019 0.66980 0.94429 0.81454 0.87190 0.27194 0.12555 0.12498 1.17437 0.81425 0.73370 0.62536 0.89477 0.84048 0.88344 0.17490 0.13441 0.18071 1.17432 0.81393 0.75159 0.39190 0.84200 0.82489 0.91809 0.08305 0.02502 -0.08435 1.17460 0.81410 0.79237 0.25844 0.90053 0.82136 0.74019 0.07546 0.04727 0.15606 1.17424 0.81416 0.72367 0.64799 0.85921 0.89931 0.92567 0.14954 0.09584 0.18938 1.17445 0.81381 0.77329 0.33957 0.87475 0.89004 0.76760 0.09494 0.04200 -0.02427 1.17441 0.81398 0.75440 0.54335 0.82912 0.87163 0.90777 0.19326 0.12741 0.09466 1.17431 0.81408 0.74588 0.54492 0.84920 0.86817 0.92175 0.22826 0.16244 0.05652 1.17424 0.81436 0.72424 0.69526 0.91205 0.85943 0.93436 0.19675 0.12769 0.24752 1.17438 0.81415 0.75086 0.54088 0.82526 0.86063 0.93051 0.13604 0.08722 0.14023 1.17442 0.81410 0.75444 0.55381 0.82444 0.87529 0.90188 0.16541 0.15661 0.00925 1.17435 0.81429 0.74791 0.69557 0.87834 0.91292 0.84428 0.14567 0.17477 0.15669 0.51027 0.21963 0.51426 0.24506 0.51556 0.26819 0.51535 0.25830 0.51449 0.21086 0.51687 0.26078 0.51686 0.26165 0.50563 0.22112 0.50818 0.24790 0.51095 0.25311 0.51411 0.23956 0.51497 0.24100 0.51127 0.28541 0.51002 0.27064 0.50803 0.25173 0.51492 0.25070 0.51526 0.25505 0.51126 0.26284 0.51145 0.26447 0.51212 0.23443</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.288236 -0.271700 -0.254082 -0.228128 -0.107375 -0.456108 -0.541648 -0.456397 0.259544 0.219640 -0.479007 0.253813 -0.309993 -0.365532 -0.685908 -0.260172 -0.229638 -0.544796 0.270104 0.240679 0.216258 0.226350 0.274654 0.222346 0.221482 0.273251 0.243911 0.235939 0.246332 0.244026 0.203318 0.219342 0.240241 0.234380 0.229692 0.225901 0.224074 0.253442</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">-1.35295143e+00 -1.52974423e+00 -3.49200277e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4389 -3.8882 -0.8876</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2661</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.6790 -120.3492 -97.2692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.3733 -8.2068 -3.5100</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0868 -13.5834 9.4966 8.3733 -8.2068 -3.5100</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.8940 -37.5625 12.2841 -47.2120 11.8164 12.6352 -12.5015 -16.5666 -16.6537 9.8452</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2353.8461 -2455.2639 -1002.9723 145.4631 18.9014 108.6582 -100.1631 25.7195 -76.2601 -790.9998 -553.6901 -538.3978 -16.4023 2.7863 48.3865</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">-804.3656924</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.8E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.806E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0384482,-10.0989245,7.0604762,6.2253252,-6.1015831,-2.6095785</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3529514 -1.5297442 -0.3492003</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="0.48225344"
                        y3="3.04384621"
                        z3="0.68377091">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024355 -0.000080731 -0.000011240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003440 -0.000004135 -0.000014771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014237 0.000025616 0.000002831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000051752 -0.000011288 0.000009644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000060346 -0.000008101 -0.000084759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000112548 0.000061419 0.000059534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000044174 0.000010782 0.000081301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027146 -0.000053752 -0.000011102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024875 -0.000026164 -0.000019225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000030597 0.000087135 -0.000011652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000031611 -0.000001912 0.000028844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014958 -0.000005724 0.000032611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023689 0.000054921 0.000021604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010633 0.000025369 0.000042784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011037 -0.000024735 -0.000002256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010983 -0.000036374 0.000015471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003728 -0.000019799 -0.000034797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001782 0.000001874 -0.000018942</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000034488 -0.000003964 -0.000019190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007331 -0.000019099 -0.000009828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023098 0.000006046 -0.000005293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001284 0.000005654 -0.000023610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003240 -0.000000896 -0.000009473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002674 0.000004338 -0.000000648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000050010 -0.000012145 -0.000026076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012779 0.000001351 -0.000015916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014662 -0.000001013 -0.000000362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004522 -0.000011335 -0.000000860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001030 -0.000000776 0.000016434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001277 0.000002175 0.000000066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000014946 0.000011276 -0.000013306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000011389 0.000018987 0.000005065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000017005 -0.000006626 -0.000009408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011235 -0.000000498 -0.000005616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000013050 0.000001264 0.000005362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000005239 0.000016907 0.000011938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001164 0.000012659 0.000007784</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.24072575"
                        y3="-0.58442237"
                        z3="1.71970223"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.41540907"
                        y3="0.81774701"
                        z3="-0.00935565"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.56595204"
                        y3="-1.70509062"
                        z3="0.23941427"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.84734809"
                        y3="0.63892695"
                        z3="0.39296855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.83828969"
                        y3="0.5093444"
                        z3="-0.81495697"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10360066"
                        y3="-0.67247782"
                        z3="1.2057931"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.41714469"
                        y3="-0.95015768"
                        z3="-0.72693892"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.34211131"
                        y3="-0.31386722"
                        z3="-0.48615683"/>
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                        x3="-0.18417059"
                        y3="2.07025361"
                        z3="0.21521172"/>
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                        id="a11"
                        x3="-1.6726906"
                        y3="2.19659941"
                        z3="-0.1327461"/>
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                        id="a12"
                        x3="-1.18812901"
                        y3="-1.05278754"
                        z3="0.40028219"/>
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                        x3="-0.26603799"
                        y3="-0.71791133"
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                        x3="-1.91380798"
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                        z3="-0.07177099"/>
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                        id="a15"
                        x3="-2.13647763"
                        y3="3.66390784"
                        z3="-0.17676693"/>
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                        x3="-0.98593092"
                        y3="-1.837395"
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                        x3="-2.0849445"
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                        y3="0.6929391"
                        z3="-1.76651858"/>
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                        z3="1.92539859"/>
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                        y3="-1.4658499"
                        z3="-1.7024785"/>
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                        x3="4.45227724"
                        y3="-0.91920088"
                        z3="-0.3372645"/>
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                        id="a26"
                        x3="1.76042602"
                        y3="-2.13097874"
                        z3="-0.24319979"/>
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                        id="a27"
                        x3="-2.24229955"
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                        z3="0.63821552"/>
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                        id="a28"
                        x3="-1.88105324"
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                        z3="-1.09365911"/>
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                        id="a29"
                        x3="0.35897607"
                        y3="-0.13127084"
                        z3="-2.52071959"/>
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                        id="a30"
                        x3="-2.55925842"
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                        z3="0.60298756"/>
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                        id="a31"
                        x3="-3.22651696"
                        y3="3.71896393"
                        z3="-0.35135352"/>
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                        id="a32"
                        x3="-1.62446932"
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                        z3="-0.98216422"/>
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                        id="a33"
                        x3="-1.89878406"
                        y3="4.17435318"
                        z3="0.77111981"/>
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                        id="a34"
                        x3="-0.91189576"
                        y3="-2.13093453"
                        z3="-3.36771165"/>
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                        id="a35"
                        x3="-2.37077733"
                        y3="-3.43258461"
                        z3="-1.78086759"/>
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                        id="a36"
                        x3="-1.74862101"
                        y3="-2.36018128"
                        z3="2.78997607"/>
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                        id="a37"
                        x3="-3.14813011"
                        y3="-1.2926009"
                        z3="2.36667253"/>
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                        id="a38"
                        x3="-1.96305284"
                        y3="-0.77441876"
                        z3="3.62540252"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20N2O2/c1-3-14(17)16(11-8-9-15-10-11)12-6-4-5-7-13(12)18-2/h4-7,11,15H,3,8-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,11,16,17,13,14,6,8,7,5,9,12,10,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s4s6;s3;s1s3;s10;s2s9;s9;s12;s11;s13;s14s16;s2;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000211517</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20N2O2)]</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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                        x3="0.48225"
                        y3="3.04385"
                        z3="0.68377"/>
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                        id="a2"
                        x3="-1.24073"
                        y3="-0.58442"
                        z3="1.7197"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.41541"
                        y3="0.81775"
                        z3="-0.00936"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.56595"
                        y3="-1.70509"
                        z3="0.23941"/>
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                        id="a5"
                        x3="1.84735"
                        y3="0.63893"
                        z3="0.39297"/>
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                        id="a6"
                        x3="2.83829"
                        y3="0.50934"
                        z3="-0.81496"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1036"
                        y3="-0.67248"
                        z3="1.20579"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.41715"
                        y3="-0.95016"
                        z3="-0.72694"/>
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                        id="a9"
                        x3="-0.34211"
                        y3="-0.31387"
                        z3="-0.48616"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.18417"
                        y3="2.07025"
                        z3="0.21521"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.67269"
                        y3="2.1966"
                        z3="-0.13275"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.18813"
                        y3="-1.05279"
                        z3="0.40028"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.26604"
                        y3="-0.71791"
                        z3="-1.83959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.91381"
                        y3="-2.17368"
                        z3="-0.07177"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.13648"
                        y3="3.66391"
                        z3="-0.17677"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.98593"
                        y3="-1.8374"
                        z3="-2.31583"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.8062"
                        y3="-2.56354"
                        z3="-1.42569"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.08494"
                        y3="-1.31198"
                        z3="2.67419"/>
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                        id="a19"
                        x3="2.06816"
                        y3="1.54049"
                        z3="0.98777"/>
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                        id="a20"
                        x3="3.63705"
                        y3="1.26753"
                        z3="-0.73646"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.31167"
                        y3="0.69294"
                        z3="-1.76652"/>
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                        id="a22"
                        x3="2.92191"
                        y3="-0.47513"
                        z3="1.9254"/>
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                        id="a23"
                        x3="1.22341"
                        y3="-1.00755"
                        z3="1.77562"/>
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                        id="a24"
                        x3="3.43981"
                        y3="-1.46585"
                        z3="-1.70248"/>
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                        id="a25"
                        x3="4.45228"
                        y3="-0.9192"
                        z3="-0.33727"/>
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                        id="a26"
                        x3="1.76043"
                        y3="-2.13098"
                        z3="-0.2432"/>
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                        id="a27"
                        x3="-2.2423"
                        y3="1.63959"
                        z3="0.63822"/>
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                        id="a28"
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                        y3="1.68959"
                        z3="-1.09366"/>
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                        x3="0.35898"
                        y3="-0.13127"
                        z3="-2.52072"/>
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                        id="a30"
                        x3="-2.55926"
                        y3="-2.74368"
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                        id="a31"
                        x3="-3.22652"
                        y3="3.71896"
                        z3="-0.35135"/>
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                        id="a32"
                        x3="-1.62447"
                        y3="4.2188"
                        z3="-0.98216"/>
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                        id="a33"
                        x3="-1.89878"
                        y3="4.17435"
                        z3="0.77112"/>
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                        id="a34"
                        x3="-0.9119"
                        y3="-2.13094"
                        z3="-3.36771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.37078"
                        y3="-3.43258"
                        z3="-1.78087"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.74862"
                        y3="-2.36018"
                        z3="2.78998"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.14813"
                        y3="-1.2926"
                        z3="2.36667"/>
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                        id="a38"
                        x3="-1.96305"
                        y3="-0.77442"
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               <bondArray>
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                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C14H20N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</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/C14H20N2O2/c1-3-14(17)16(11-8-9-15-10-11)12-6-4-5-7-13(12)18-2/h4-7,11,15H,3,8-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,11,16,17,13,14,6,8,7,5,9,12,10,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s4s6;s3;s1s3;s10;s2s9;s9;s12;s11;s13;s14s16;s2;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;/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-4280.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=000211517-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">000211517</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 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 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="38">0 0 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000217 0.000073 0.093207 0.027928</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.355468e-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">1402.4962546964</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="0.482253"
                                 y3="3.043846"
                                 z3="0.683771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.240726"
                                 y3="-0.584422"
                                 z3="1.719702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.415409"
                                 y3="0.817747"
                                 z3="-0.009356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.565952"
                                 y3="-1.705091"
                                 z3="0.239414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.847348"
                                 y3="0.638927"
                                 z3="0.392969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.83829"
                                 y3="0.509344"
                                 z3="-0.814957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.103601"
                                 y3="-0.672478"
                                 z3="1.205793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.417145"
                                 y3="-0.950158"
                                 z3="-0.726939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.342111"
                                 y3="-0.313867"
                                 z3="-0.486157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.184171"
                                 y3="2.070254"
                                 z3="0.215212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.672691"
                                 y3="2.196599"
                                 z3="-0.132746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.188129"
                                 y3="-1.052788"
                                 z3="0.400282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.266038"
                                 y3="-0.717911"
                                 z3="-1.839585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.913808"
                                 y3="-2.173676"
                                 z3="-0.071771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.136478"
                                 y3="3.663908"
                                 z3="-0.176767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.985931"
                                 y3="-1.837395"
                                 z3="-2.315832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.806199"
                                 y3="-2.563539"
                                 z3="-1.425689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.084945"
                                 y3="-1.311979"
                                 z3="2.67419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.068156"
                                 y3="1.540488"
                                 z3="0.98777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.637051"
                                 y3="1.267533"
                                 z3="-0.736455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.311665"
                                 y3="0.692939"
                                 z3="-1.766519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.921913"
                                 y3="-0.47513"
                                 z3="1.925399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.223408"
                                 y3="-1.007549"
                                 z3="1.775617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.439814"
                                 y3="-1.46585"
                                 z3="-1.702479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.452277"
                                 y3="-0.919201"
                                 z3="-0.337265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.760426"
                                 y3="-2.130979"
                                 z3="-0.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.2423"
                                 y3="1.639586"
                                 z3="0.638216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.881053"
                                 y3="1.689592"
                                 z3="-1.093659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.358976"
                                 y3="-0.131271"
                                 z3="-2.52072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.559258"
                                 y3="-2.743677"
                                 z3="0.602988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.226517"
                                 y3="3.718964"
                                 z3="-0.351354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.624469"
                                 y3="4.218796"
                                 z3="-0.982164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.898784"
                                 y3="4.174353"
                                 z3="0.77112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.911896"
                                 y3="-2.130935"
                                 z3="-3.367712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.370777"
                                 y3="-3.432585"
                                 z3="-1.780868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.748621"
                                 y3="-2.360181"
                                 z3="2.789976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.14813"
                                 y3="-1.292601"
                                 z3="2.366673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.963053"
                                 y3="-0.774419"
                                 z3="3.625403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O2/c1-3-14(17)16(11-8-9-15-10-11)12-6-4-5-7-13(12)18-2/h4-7,11,15H,3,8-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,11,16,17,13,14,6,8,7,5,9,12,10,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s4s6;s3;s1s3;s10;s2s9;s9;s12;s11;s13;s14s16;s2;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 4.148028 0.000000 2.332469 2.774618 0.000000 5.204965 4.235322 3.324370 0.000000 2.780591 3.576731 1.498096 2.456500 0.000000 3.771047 4.925362 2.571859 2.467709 1.567751 0.000000 4.088073 3.384727 2.558779 1.487934 1.564011 2.453549 0.000000 5.153228 5.274048 3.556801 1.492746 2.498729 1.572567 2.353286 0.000000 3.650006 2.397191 1.442819 3.304359 2.544486 3.301626 2.995464 3.820320 0.000000 1.269468 3.229103 1.406663 4.670866 2.491458 3.554287 3.706444 4.793747 2.490160 0.000000 2.455262 3.369308 2.505318 5.773022 3.885022 4.864277 4.927846 6.013450 2.863177 1.533861 0.000000 4.433165 1.401072 2.497607 3.813725 3.475065 4.486548 3.410128 4.742332 1.430917 3.285662 3.328278 0.000000 4.591087 3.692744 2.484422 3.649237 3.360314 3.491829 3.858961 3.854576 1.414498 3.464500 3.658735 2.445281 0.000000 5.790897 2.487598 3.791802 4.514937 4.719429 5.507573 4.474968 5.508657 2.469987 4.591835 4.377346 1.416275 2.821270 0.000000 2.825377 4.737855 3.826328 7.149280 5.034479 5.925106 6.220449 7.241203 4.374719 2.550467 1.539491 4.845572 5.046172 5.842773 0.000000 5.914364 4.233249 3.785943 4.377517 4.636512 4.731224 4.827430 4.764331 2.466445 4.724270 4.637953 2.834390 1.413613 2.451500 6.013626 0.000000 6.413236 3.759009 4.286565 4.756596 5.187650 5.602400 5.078124 5.511313 2.843818 5.176444 4.934414 2.449194 2.439211 1.413035 6.360030 1.411552 0.000000 5.433736 1.467342 4.241335 5.264363 4.947012 6.303143 4.484314 6.478548 3.744528 4.593366 4.512091 2.458072 4.902602 2.883073 5.734986 5.136557 4.295708 0.000000 2.206261 3.999958 2.061113 3.367732 1.102432 2.214992 2.223962 3.311090 3.379420 2.439360 3.959795 4.204000 4.306131 5.547403 4.852217 5.625951 6.138277 5.313081 0.000000 3.889098 5.766728 3.333160 3.306972 2.207664 1.104098 3.144430 2.228588 4.289196 4.018926 5.424112 5.473429 4.515860 6.564736 6.276106 5.788521 6.691870 7.143362 2.347102 0.000000 3.857128 5.138567 2.588240 3.136714 2.209501 1.102956 3.277544 2.236645 3.113762 3.471808 4.561283 4.471146 2.939454 5.379988 5.580318 4.192669 5.260952 6.562756 2.892014 1.774215 0.000000 4.458337 4.169151 3.420142 2.117087 2.178108 2.913028 1.107436 2.739672 4.061460 4.364800 5.699516 4.421777 4.939340 5.500722 6.865716 5.925795 6.160056 5.131241 2.381337 3.260945 3.920082 0.000000 4.260897 2.500824 2.677816 2.156133 2.238727 3.408795 1.100778 3.328447 2.836841 3.726797 4.721843 2.776527 3.920717 3.822933 6.076442 4.723323 4.674183 3.441702 2.797641 4.160790 4.077093 1.786288 0.000000 5.897348 5.864784 4.150724 2.142853 3.370005 2.247425 3.297416 1.103689 4.136358 5.414318 6.481921 5.100008 3.783061 5.641054 7.728987 4.483466 5.366767 7.049955 4.261098 2.905768 2.436635 3.796215 4.149656 0.000000 5.701697 6.062464 4.406905 2.123300 3.121964 2.207688 2.821024 1.106482 4.834744 5.544251 6.874974 5.689991 4.955803 6.493938 8.027599 5.859344 6.561786 7.208218 3.672849 2.367647 3.037101 2.767465 3.859750 1.785418 0.000000 5.410343 3.905347 3.249421 1.031101 2.843351 2.908608 2.084364 2.091186 2.789549 4.652092 5.525072 3.204769 2.941388 3.678479 6.983623 3.453183 3.782354 4.895794 3.884540 3.913426 3.255592 2.965419 2.371941 2.322119 2.953526 0.000000 3.065487 2.668141 2.856254 5.870706 4.217426 5.403846 4.955264 6.371793 2.948035 2.144832 1.108648 2.901166 3.950051 3.892680 2.184783 4.732257 4.702781 3.589107 4.325741 6.049373 5.236171 5.726950 4.506899 6.885420 7.233002 5.569189 0.000000 3.252457 3.673712 2.685063 5.751244 4.149088 4.872664 5.171491 5.930739 2.598317 2.176570 1.106266 3.198852 2.993451 3.996269 2.191770 3.838566 4.266728 4.821585 4.466635 5.545737 4.361759 6.072003 5.014478 6.216036 6.891226 5.346065 1.769856 0.000000 4.512796 4.554731 2.685288 3.868590 3.361256 3.076851 4.150123 3.638767 2.159702 3.553455 3.905006 3.431469 1.094867 3.915906 5.111242 2.182112 3.435550 5.861221 4.245654 3.985728 2.249697 5.143429 4.469185 3.455746 4.705680 3.339160 4.458862 3.220214 0.000000 6.538558 2.765494 4.680529 5.242006 5.559163 6.459585 5.137654 6.379875 3.464961 5.381946 5.072833 2.186365 3.915195 1.093987 6.468687 3.437472 2.171423 2.562149 6.317839 7.501877 6.414888 6.077690 4.324091 6.552624 7.305779 4.444221 4.394849 4.795044 5.009821 0.000000 3.909251 5.172211 4.668795 7.957517 5.982036 6.877388 7.079522 8.128961 4.960010 3.506438 2.186266 5.243052 5.537610 6.043557 1.105304 6.304960 6.530034 5.980593 5.879845 7.298382 6.467687 7.783137 6.831234 8.552649 8.970878 7.687856 2.504345 2.545514 5.690889 6.566714 0.000000 2.931574 5.524332 4.083453 7.358282 5.173004 5.805533 6.527651 7.225033 4.736613 2.850333 2.193882 5.467280 5.191491 6.463453 1.103956 6.234088 6.799251 6.646084 4.968848 6.037708 5.342287 7.152374 6.559759 7.647288 7.983843 7.233479 3.108001 2.544630 5.022379 7.201567 1.792850 0.000000 2.637236 4.896814 4.151076 7.401651 5.164856 6.195789 6.300777 7.534182 4.914071 2.770589 2.186230 5.288247 5.780648 6.403762 1.102516 6.819361 7.087576 5.810006 4.766634 6.431785 6.023930 6.796262 6.132634 8.150534 8.216373 7.360426 2.561388 3.106727 5.871294 6.951520 1.797276 1.775170 0.000000 6.718372 5.327440 4.662083 5.028730 5.424784 5.248955 5.668974 5.206584 3.453947 5.569283 5.456314 3.928929 2.179207 3.445124 6.727699 1.094577 2.181371 6.208970 6.428863 6.258276 4.574869 6.742166 5.681140 4.706667 6.279033 4.111433 5.659882 4.550495 2.516181 4.342317 6.976905 6.820387 7.606611 0.000000 7.493890 4.652208 5.382045 5.606877 6.252628 6.603497 6.046354 6.385394 3.939310 6.248745 5.906889 3.437951 3.435525 2.171333 7.279303 2.179132 1.095510 4.942288 7.218098 7.699085 6.240626 7.106020 5.607812 6.134913 7.413174 4.596242 5.620978 5.191222 4.347138 2.488552 7.343055 7.729071 8.037470 2.518075 0.000000 6.214210 2.134658 4.755892 5.054706 5.260350 6.501497 4.494173 6.406403 4.110805 5.357767 5.414085 2.781019 5.131076 2.872571 6.726191 5.188861 4.220960 1.106909 5.747256 7.389282 6.824156 5.110264 3.419283 6.921115 7.092757 4.643932 4.568580 5.612559 6.132984 2.363709 7.000581 7.584681 6.840940 6.218503 4.736005 0.000000 5.900560 2.135013 4.774714 6.111147 5.707986 7.014770 5.414136 7.265710 4.119503 4.972186 4.538561 2.786720 5.131211 2.871559 5.662112 5.186305 4.218776 1.106935 6.094047 7.888116 7.129867 6.140717 4.420514 7.745258 8.075698 5.622120 3.522189 4.740554 6.126589 2.358596 5.701719 6.626594 5.830458 6.211821 4.731375 1.810397 0.000000 5.404800 2.046839 4.626397 5.730878 5.192815 6.664663 4.733136 6.922449 4.443477 4.783930 4.799473 3.328574 5.722687 3.953409 5.846821 6.114161 5.360885 1.099379 5.344768 7.386240 7.035565 5.180973 3.691828 7.619408 7.541894 5.538108 3.850803 5.324248 6.601537 3.656286 6.132000 6.802684 5.713266 7.200606 6.038199 1.805148 1.804805 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20N2O2</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="1.314391"
                                 y3="-2.856006"
                                 z3="0.358922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.012337"
                                 y3="1.095044"
                                 z3="1.585343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.08051"
                                 y3="-0.924444"
                                 z3="-0.073533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.998563"
                                 y3="0.033439"
                                 z3="0.734678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.138973"
                                 y3="-1.557669"
                                 z3="0.523276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.236039"
                                 y3="-1.945222"
                                 z3="-0.527481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.906692"
                                 y3="-0.616618"
                                 z3="1.508751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.4725"
                                 y3="-1.030965"
                                 z3="-0.198444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.035123"
                                 y3="0.451052"
                                 z3="-0.506749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.277762"
                                 y3="-1.662881"
                                 z3="-0.073121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.52588"
                                 y3="-0.956669"
                                 z3="-0.617359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.499741"
                                 y3="1.501647"
                                 z3="0.346424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.468861"
                                 y3="0.7919"
                                 z3="-1.78371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.434278"
                                 y3="2.850814"
                                 z3="-0.079368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.677993"
                                 y3="-1.940841"
                                 z3="-0.889522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.53911"
                                 y3="2.136897"
                                 z3="-2.213071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.088589"
                                 y3="3.162749"
                                 z3="-1.354504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.492893"
                                 y3="2.133008"
                                 z3="2.504466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.747813"
                                 y3="-2.453977"
                                 z3="1.032179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.488785"
                                 y3="-3.016279"
                                 z3="-0.438101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.860668"
                                 y3="-1.786814"
                                 z3="-1.552428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.363372"
                                 y3="-1.245749"
                                 z3="2.297453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.25408"
                                 y3="0.122118"
                                 z3="1.99873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.927242"
                                 y3="-0.578978"
                                 z3="-1.096802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.252997"
                                 y3="-1.626655"
                                 z3="0.311733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.63308"
                                 y3="0.840803"
                                 z3="0.207653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.836641"
                                 y3="-0.204577"
                                 z3="0.135559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.270648"
                                 y3="-0.387985"
                                 z3="-1.531296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.795056"
                                 y3="-0.017747"
                                 z3="-2.44462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.785192"
                                 y3="3.657657"
                                 z3="0.570762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.585743"
                                 y3="-1.394609"
                                 z3="-1.20467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.408306"
                                 y3="-2.659054"
                                 z3="-1.683345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.908409"
                                 y3="-2.52782"
                                 z3="0.01486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.932436"
                                 y3="2.376526"
                                 z3="-3.206032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.135905"
                                 y3="4.209499"
                                 z3="-1.674219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.679875"
                                 y3="2.830778"
                                 z3="2.782615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.337106"
                                 y3="2.698903"
                                 z3="2.065864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.83463"
                                 y3="1.585481"
                                 z3="3.394447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C14H20N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.16199999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20N2O2/c1-3-14(17)16(11-8-9-15-10-11)12-6-4-5-7-13(12)18-2/h4-7,11,15H,3,8-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,11,16,17,13,14,6,8,7,5,9,12,10,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s4s6;s3;s1s3;s10;s2s9;s9;s12;s11;s13;s14s16;s2;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4348695 0.4128737 0.3037799</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= 11026 NPrTT= 55716 LenC2= 10258 LenP2D= 33563.</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= 220 RedAO= T EigKep= 5.96D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38.</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">-804.014658819210</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.848154375411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.166504443799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.174160219432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326005844021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.199822255860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025662036428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.348809308581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148987052721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.363397292755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014587984175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365211779178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001814486423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365504439521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292660343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365526253117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021813597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365770155044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243901927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365768750580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001404465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365771014035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002263455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365771001651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365771108950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365771121116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365771121307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365771121401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.365771121407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-804.365771121</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">8.003549798247e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.679115357704e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.671898352061e+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=301063859.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166834 IEndB=      166834 NGot=   939524096 MDV=   643857058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857058 LenY=   643808217</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=  24310 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523492 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=300908126.</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= 24310 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.18D+02 7.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.66D+01 1.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.84D-01 3.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 9.90D-05 6.87D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.20D-08 1.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D-12 9.79D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.16D-16 1.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 117 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 166.89 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">157.913 -1.963 186.138 15.422 -7.750 156.625</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">235.163 -10.198 353.307 49.572 -27.392 296.680</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">PT3314.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-19T16:06:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.81033 -18.71859 -14.02304 -13.97103 -9.98436 -9.98239 -9.96474 -9.95646 -9.92553 -9.92517 -9.92429 -9.92271 -9.91823 -9.91053 -9.90797 -9.89467 -9.88776 -9.87249 -0.98692 -0.93236 -0.85576 -0.82115 -0.78367 -0.70309 -0.69618 -0.69208 -0.66734 -0.64823 -0.64229 -0.58112 -0.57160 -0.55508 -0.53383 -0.51680 -0.51146 -0.48055 -0.45558 -0.44605 -0.43241 -0.43194 -0.42516 -0.41743 -0.40437 -0.39899 -0.39587 -0.38741 -0.37551 -0.35488 -0.35325 -0.34372 -0.34111 -0.32910 -0.32663 -0.32319 -0.31140 -0.30317 -0.30055 -0.29602 -0.29591 -0.29102 -0.28645 -0.27943 -0.24623 -0.21395 -0.20203 -0.18709 -0.16396</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05947 -0.04493 -0.00953 0.02433 0.06162 0.07370 0.07635 0.08327 0.09461 0.10098 0.10816 0.11048 0.11435 0.12242 0.12789 0.13030 0.13937 0.14364 0.15151 0.15365 0.15589 0.15783 0.16692 0.17719 0.17779 0.18291 0.18550 0.19468 0.19575 0.20035 0.20388 0.21564 0.21782 0.23784 0.23915 0.24228 0.24703 0.25266 0.25479 0.26825 0.27374 0.27997 0.28507 0.29475 0.29679 0.30295 0.30462 0.31218 0.31674 0.32392 0.32821 0.34384 0.35064 0.35494 0.36591 0.37508 0.37682 0.38497 0.39250 0.39595 0.40703 0.41288 0.41792 0.42005 0.42524 0.43431 0.44546 0.44775 0.47145 0.47679 0.48568 0.48763 0.49762 0.52746 0.53143 0.53607 0.56229 0.57615 0.58747 0.60212 0.60739 0.61513 0.62441 0.65253 0.66787 0.67687 0.68603 0.70553 0.72308 0.76196 0.77856 0.80133 0.82896 0.83617 0.85500 0.87373 0.88382 0.89693 0.90686 0.91841 0.92829 0.94239 0.95398 0.96675 0.99594 1.01119 1.02681 1.04093 1.04547 1.05647 1.06418 1.07251 1.09681 1.10190 1.11113 1.11975 1.12323 1.15218 1.16425 1.17378 1.19908 1.21028 1.21255 1.23963 1.26399 1.29181 1.33546 1.37396 1.39434 1.48063 1.49728 1.53353 1.64902 1.71597 1.82789 22.30234 22.45651 22.49696 22.50627 22.54342 22.57445 22.59611 22.60930 22.64101 22.65516 22.66991 22.68305 22.69059 22.76882 31.51767 31.58447 41.56503 41.58052</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.288230 -0.271700 -0.253901 -0.228162 -0.107797 -0.456142 -0.541326 -0.456425 0.259110 0.219741 -0.479065 0.253635 -0.309581 -0.365548 -0.685960 -0.260052 -0.229583 -0.544951 0.270146 0.240683 0.216345 0.226304 0.274663 0.222372 0.221474 0.273282 0.243902 0.235928 0.246301 0.244057 0.203322 0.219348 0.240258 0.234345 0.229663 0.225940 0.224092 0.253515</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.288230 -0.271700 -0.253901 0.045119 0.162349 0.000886 -0.040360 -0.012580 0.259110 0.219741 0.000765 0.253635 -0.063279 -0.121492 -0.023033 -0.025707 0.000080 0.158596</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">2.62733315e-01 2.02758311e+00 -3.35852162e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.57913295e+02 -1.96301018e+00 1.86137892e+02 1.54220244e+01 -7.75040583e+00 1.56624625e+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">-0.0004 0.0004 0.0007 2.5480 8.2087 13.1052 39.0263 42.3070 48.1829</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">37.4786 42.1686 47.7546 55.5851 74.3554 76.0022 99.9380 112.3324 150.7538 174.7575 194.7251 206.6252 238.4840 253.5247 273.2334 289.0065 320.3633 322.5236 382.5103 426.5793 448.5299 508.7594 518.9028 552.0634 572.9150 582.9956 630.0866 648.7317 690.7994 717.2953 747.1144 749.2460 759.6111 765.1359 802.5188 813.7542 834.8580 854.8151 901.0202 921.8632 931.6600 942.2603 974.8694 977.0894 979.8988 983.3438 1020.3008 1035.1566 1044.7044 1077.4651 1079.4312 1091.5592 1099.0255 1113.4019 1114.4758 1151.9330 1171.6086 1178.4915 1197.4259 1199.3537 1217.1801 1235.5598 1252.4599 1261.1441 1275.7371 1285.0288 1294.4303 1305.1224 1333.6649 1344.9878 1367.5325 1388.6964 1391.4833 1427.2873 1428.9254 1446.1469 1448.6775 1466.6705 1466.7773 1469.5219 1469.9535 1471.1424 1479.8236 1481.8851 1489.0196 1583.6393 1586.8548 1603.5724 2965.2653 2982.3274 2990.8215 2993.1258 2994.4207 3022.0794 3037.0521 3055.5086 3057.6529 3065.4511 3087.5505 3088.4422 3101.7926 3105.2622 3131.6984 3135.1574 3147.9170 3161.1014 3172.8115 3423.3957</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">3.8136 2.3087 3.7830 3.2301 3.3896 3.1056 2.9677 3.4540 3.2921 2.8064 1.2478 3.2341 1.6762 1.8801 3.9748 3.2376 3.6347 2.6855 5.8510 3.9340 2.9944 3.4885 3.4586 5.3799 3.2660 3.9248 4.5685 2.8887 4.3331 2.5442 1.9907 3.5405 1.3225 4.2418 1.3550 1.6876 3.1647 1.5732 2.5486 2.8829 2.4398 1.4368 2.3413 1.9607 1.5900 5.8691 1.7744 1.8971 1.9465 2.2961 1.6508 2.7111 3.5018 1.4133 1.5593 1.3921 1.1377 1.3215 1.2382 1.2569 2.7813 3.1821 1.3442 1.8155 1.5765 1.4648 1.3147 1.2424 1.3183 2.0804 9.6726 1.5078 1.2144 1.2022 1.4307 1.5206 1.1106 1.0950 1.0526 1.0945 1.1228 1.0634 1.1062 1.0610 2.0655 7.2929 7.1704 6.8151 1.0329 1.0604 1.0675 1.0652 1.0376 1.0621 1.0976 1.1042 1.0911 1.0956 1.1000 1.1032 1.0968 1.0997 1.0993 1.0857 1.0898 1.0938 1.1002 1.0746</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0032 0.0024 0.0051 0.0059 0.0110 0.0106 0.0175 0.0257 0.0441 0.0505 0.0279 0.0814 0.0562 0.0712 0.1748 0.1593 0.2198 0.1646 0.5044 0.4218 0.3549 0.5320 0.5487 0.9661 0.6316 0.7860 1.0686 0.7163 1.2183 0.7713 0.6547 1.1710 0.4496 1.4631 0.5142 0.6584 1.2996 0.6773 1.2191 1.4435 1.2477 0.7516 1.3110 1.1029 0.8995 3.3437 1.0883 1.1977 1.2517 1.5705 1.1333 1.9032 2.4920 1.0322 1.1411 1.0884 0.9201 1.0813 1.0460 1.0653 2.4278 2.8621 1.2424 1.7013 1.5117 1.4251 1.2979 1.2469 1.3815 2.2174 10.6578 1.7132 1.3854 1.4430 1.7211 1.8736 1.3733 1.3878 1.3343 1.3925 1.4294 1.3560 1.4273 1.3728 2.6983 10.7761 10.6382 10.3252 5.3509 5.5571 5.6263 5.6226 5.4815 5.7149 5.9649 6.0739 6.0104 6.0659 6.1783 6.1998 6.2176 6.2475 6.3521 6.2877 6.3626 6.4396 6.5253 7.4204</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.2495 0.1658 0.2204 0.9516 1.2760 2.3496 4.6906 1.2101 3.2937 1.4020 1.1705 0.4052 1.4203 2.2490 6.9689 4.0641 2.6636 6.9980 10.6469 4.3951 2.6563 2.5124 3.4843 6.7197 2.5788 2.4740 2.2822 4.7634 3.6980 21.0879 110.2195 15.1761 83.8313 23.9054 12.0644 8.2294 3.3300 0.8322 2.8249 12.8579 0.1032 2.0900 13.0981 2.1928 4.3598 35.0832 12.5502 17.4674 13.7414 5.3192 0.1853 3.7885 9.8019 18.0019 30.2898 1.4330 12.1282 22.8334 4.9627 8.5339 99.1558 146.2451 7.5588 62.0284 8.4302 14.4445 8.8657 1.7423 5.3473 74.8533 10.4035 37.5508 21.2405 14.4873 9.2803 11.4425 28.0718 8.5016 17.1440 5.4096 74.0498 21.0770 10.2662 11.8086 67.3277 81.1787 121.9031 83.5888 60.4094 19.7093 40.5945 81.4391 29.3708 33.8919 7.7692 37.9261 5.5278 14.3868 34.5594 50.0548 11.8800 25.7290 15.6776 0.1552 10.0137 19.7802 13.5722 0.8983</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 7 7 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</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
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                             dictRef="cc:zpe.sumelectzpe"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
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                             units="nonsi:hartree">-804.027368</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-804.093706</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">68.693</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">139.621</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.427</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.044</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">209.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">62.731</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">64.150</scalar>
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                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.388</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.155</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.908</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.608</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.035</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.992</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.456</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.939</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.902</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.663</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.874</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.384</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.182</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.782</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.757</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.576</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.694</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.308</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.297</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.507</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.412</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.800</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.907</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.135</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.540</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.090</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.499</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.068</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.480</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.530909e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.725020</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">50.023707</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.929792e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.968386</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">16.045301</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.850189</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.371622e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.570101</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.128217</scalar>
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                  </module>
               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000211517</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6678 5.1536 -0.8537</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2663</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.3716 8.1418 4.9323</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.3103 -1.3903 7.7006 12.3716 8.1418 4.9323</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">43.0692 72.9507 17.9457 -15.3172 -9.9786 -8.8148 7.6664 14.6919 6.4747 21.9173</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.89E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.257E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3192964</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3374588</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3532869 -1.5295957 -0.3490991</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.16199999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20N2O2/c1-3-14(17)16(11-8-9-15-10-11)12-6-4-5-7-13(12)18-2/h4-7,11,15H,3,8-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,18,11,16,17,13,14,6,8,7,5,9,12,10,4,3,1,2/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38O1ONNCCCCC3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s4s6;s3;s1s3;s10;s2s9;s9;s12;s11;s13;s14s16;s2;s5;s6;s6;s7;s7;s8;s8;s4;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
