<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.5951"
                        y3="-0.4107"
                        z3="0.0243"/>
                  <atom elementType="N" id="a2" x3="0.5822" y3="0.4205" z3="0.0426"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.0569"
                        y3="-0.3681"
                        z3="0.0232"/>
                  <atom elementType="C" id="a4" x3="3.0603" y3="0.3658" z3="0.0276"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7586"
                        y3="0.4322"
                        z3="0.0168"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.7621"
                        y3="-0.4344"
                        z3="0.0316"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.2987"
                        y3="0.5257"
                        z3="-0.0125"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.3019"
                        y3="-0.5281"
                        z3="-0.0117"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.5751"
                        y3="-0.2993"
                        z3="-0.0661"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.5780"
                        y3="0.2966"
                        z3="-0.0757"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.0948"
                        y3="-1.0027"
                        z3="0.9179"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.0728"
                        y3="-1.0410"
                        z3="-0.8440"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.1012"
                        y3="1.0045"
                        z3="0.9191"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.0721"
                        y3="1.0348"
                        z3="-0.8426"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.7555"
                        y3="1.0981"
                        z3="0.8901"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7542"
                        y3="1.0724"
                        z3="-0.8753"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7580"
                        y3="-1.0858"
                        z3="0.9152"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7441"
                        y3="-1.0847"
                        z3="-0.8531"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.2595"
                        y3="1.1823"
                        z3="-0.8893"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.3188"
                        y3="1.1688"
                        z3="0.8749"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.2575"
                        y3="-1.1882"
                        z3="-0.8858"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3269"
                        y3="-1.1678"
                        z3="0.8780"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.6042"
                        y3="-0.9983"
                        z3="0.8580"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5914"
                        y3="1.0105"
                        z3="-0.7896"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.6598"
                        y3="-0.9481"
                        z3="0.8116"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.4501"
                        y3="0.3578"
                        z3="-0.0887"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.5991"
                        y3="-0.9277"
                        z3="-0.9621"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6675"
                        y3="0.9488"
                        z3="0.7990"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.4528"
                        y3="-0.3606"
                        z3="-0.1005"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.5971"
                        y3="0.9215"
                        z3="-0.9742"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
               </bondArray>
               <formula concise="C 8 H 20 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</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/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s4;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;/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-4889.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=000074454.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000074454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 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="30">14.0030740 14.0030740 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="30">2 2 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 5 23 6 24 5 7 11 12 6 8 13 14 15 16 17 18 9 19 20 10 21 22 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4413 1.4368 1.02 1.4571 1.0202 1.5252 1.5304 1.0976 1.0978 1.525 1.5304 1.0974 1.0977 1.0982 1.0981 1.0978 1.0981 1.5208 1.0961 1.0961 1.5207 1.0962 1.0961 1.0947 1.0945 1.0947 1.0947 1.0944 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 5 1 1 6 5 5 5 7 7 11 6 6 6 8 8 13 1 1 1 3 3 15 2 2 2 4 4 17 3 3 3 9 9 19 4 4 4 10 10 21 7 7 7 25 25 26 8 8 8 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 23 23 6 24 24 7 11 12 11 12 12 8 13 14 13 14 14 3 15 16 15 16 16 4 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">108.8577 109.2166 109.573 108.8438 109.3017 109.0175 112.5918 109.6462 109.309 109.1881 109.1358 106.8008 112.5946 109.571 109.3308 109.3027 109.0806 106.7912 112.426 110.4437 110.0624 108.4958 108.2254 107.0088 112.4258 109.8189 109.8922 108.4605 108.8184 107.2779 111.4091 109.8456 109.7943 109.0743 109.3556 107.266 111.4137 109.8357 109.7884 109.0852 109.361 107.2606 110.9889 110.2448 111.0188 108.0899 108.3201 108.0724 110.9807 110.2449 111.0253 108.0895 108.3194 108.0752</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 5 23 23 2 2 2 23 23 23 1 1 1 24 24 24 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 8 8 8 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">6 24 6 24 3 15 16 3 15 16 4 17 18 4 17 18 1 15 16 1 15 16 1 15 16 9 19 20 9 19 20 9 19 20 2 17 18 2 17 18 2 17 18 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-179.227 -60.2575 61.1725 -179.858 -178.9498 -57.6109 60.3249 -59.5712 61.7677 179.7035 179.0996 -60.046 57.7383 59.9523 -179.1932 -61.4089 -178.8749 58.6794 -57.0988 59.3536 -63.0921 -178.8703 -57.4083 -179.854 64.3678 177.5375 56.5609 -61.1663 -60.4316 178.5918 60.8646 55.9724 -65.0042 177.2686 -178.8746 59.4938 -56.9018 59.259 -62.3725 -178.7682 -57.4609 -179.0925 64.5119 177.5362 56.5495 -61.1617 -60.4456 178.5677 60.8565 55.9802 -65.0065 177.2823 60.1388 179.8723 -60.3968 -178.4347 -58.7012 61.0298 -61.4127 58.3208 178.0517 60.1318 179.8596 -60.4017 -178.4438 -58.716 61.0228 -61.419 58.3088 178.0475</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>
                  </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">163</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 5050 NPrTT= 24580 LenC2= 4456 LenP2D= 14699.</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= 140 RedAO= T EigKep= 4.42D-03 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 5 out of a maximum of 163</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="84">0.00360 0.00364 0.00432 0.00437 0.00491 0.00491 0.00748 0.00899 0.01185 0.03202 0.03564 0.03565 0.03569 0.03571 0.04155 0.04445 0.04585 0.04861 0.04863 0.04872 0.04896 0.05481 0.05549 0.05549 0.05617 0.05618 0.05621 0.08320 0.08345 0.08379 0.08399 0.09073 0.09165 0.10846 0.11434 0.12184 0.12208 0.12231 0.12234 0.12663 0.12766 0.15999 0.16000 0.16000 0.16001 0.16014 0.16145 0.20771 0.21380 0.21898 0.21908 0.21923 0.21939 0.22471 0.23917 0.29385 0.29444 0.29592 0.29888 0.30294 0.30608 0.33008 0.33860 0.33905 0.33910 0.33938 0.33947 0.33958 0.34033 0.34101 0.34113 0.34117 0.34162 0.34233 0.34270 0.34276 0.34283 0.34301 0.34502 0.35938 0.38232 0.42039 0.44217 0.44342</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.32412221D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00204846 0.00000247 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000142 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.85961 2.81702 1.96196 2.81647 1.96186 2.91177 2.92126 2.09971 2.09230 2.91178 2.92123 2.09238 2.09966 2.10788 2.09624 2.09627 2.10787 2.91765 2.09602 2.09581 2.91760 2.09581 2.09606 2.09103 2.08900 2.09062 2.09065 2.08900 2.09101 1.89744 1.81362 1.88011 1.89750 1.81361 1.88028 1.96555 1.91074 1.90096 1.90265 1.91964 1.86141 1.96557 1.90067 1.91091 1.91966 1.90271 1.86142 1.92157 1.95587 1.88134 1.92905 1.90525 1.86884 1.92148 1.88133 1.95625 1.90520 1.92907 1.86858 1.96638 1.90555 1.90897 1.91162 1.91251 1.85548 1.96632 1.90908 1.90547 1.91256 1.91161 1.85549 1.93666 1.94549 1.93665 1.88170 1.87805 1.88261 1.93651 1.94545 1.93685 1.88260 1.87804 1.88171 -3.13856 -1.13957 1.14585 -3.13834 -3.02799 -0.87341 1.17859 -1.07304 1.08154 3.13354 3.02992 -1.17676 0.87512 1.07486 -3.13183 -1.07994 -3.12825 0.98480 -1.06632 1.03529 -1.13485 3.09722 -0.99388 3.11917 1.06805 3.13767 1.00969 -1.01397 -1.02128 3.13393 1.11027 1.01387 -1.11411 -3.13777 3.12427 1.06243 -0.98835 0.99006 -1.07178 -3.12256 -1.03906 -3.10089 1.13151 -3.13829 1.01326 -1.01042 -1.01482 3.13672 1.11304 1.02038 -1.11126 -3.13494 1.04510 -3.14058 -1.04192 -3.11354 -1.01604 1.08262 -1.08444 1.01306 3.11172 1.03908 3.13759 -1.04797 -3.11443 -1.01592 1.08170 -1.08531 1.01321 3.11083</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">0.00018 0.00004 -0.00013 0.00019 -0.00009 -0.00005 0.00007 -0.00005 0.00004 -0.00004 0.00007 0.00002 -0.00003 -0.00009 -0.00008 -0.00009 -0.00010 0.00000 -0.00004 -0.00003 0.00001 -0.00003 -0.00005 -0.00004 0.00002 -0.00003 -0.00003 0.00002 -0.00003 0.00003 0.00009 -0.00007 0.00002 0.00010 -0.00006 -0.00002 0.00003 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00005 0.00001 -0.00005 0.00000 -0.00001 0.00019 -0.00009 -0.00008 -0.00006 -0.00005 0.00007 0.00021 -0.00007 -0.00011 -0.00006 -0.00005 0.00008 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 -0.00006 -0.00005 -0.00006 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00058 0.00038 0.00003 0.00028 -0.00001 -0.00008 -0.00009 -0.00009 -0.00005 -0.00007 -0.00010 -0.00005 -0.00009 -0.00028 -0.00016 -0.00015 -0.00024 -0.00008 -0.00010 -0.00008 -0.00007 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00033 -0.00035 -0.00011 -0.00031 -0.00034 -0.00016 0.00009 0.00002 0.00003 0.00001 -0.00015 -0.00001 0.00006 0.00007 -0.00003 -0.00010 -0.00001 0.00001 0.00011 -0.00032 0.00004 0.00005 -0.00010 0.00022 0.00011 0.00005 -0.00030 -0.00005 -0.00002 0.00022 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00004 -0.00003 0.00004 -0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00004 -0.00002 0.00000 -0.00003 -0.00002 -0.00050 0.00042 -0.00007 0.00061 0.00053 0.00065 -0.00001 -0.00009 0.00003 -0.00088 -0.00085 -0.00072 -0.00025 -0.00023 -0.00010 0.00007 0.00037 0.00013 -0.00001 0.00028 0.00005 -0.00003 0.00027 0.00003 0.00017 0.00018 0.00018 0.00025 0.00027 0.00027 0.00017 0.00018 0.00018 -0.00007 -0.00016 -0.00039 -0.00003 -0.00012 -0.00035 -0.00007 -0.00016 -0.00039 0.00040 0.00044 0.00043 0.00046 0.00050 0.00049 0.00042 0.00045 0.00044 0.00007 0.00006 0.00002 0.00005 0.00004 0.00000 0.00008 0.00007 0.00003 0.00012 0.00011 0.00007 0.00007 0.00006 0.00002 0.00010 0.00008 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">0.00016 -0.00012 -0.00032 0.00036 -0.00021 -0.00017 0.00027 -0.00009 0.00016 -0.00014 0.00030 0.00009 -0.00006 -0.00014 -0.00016 -0.00020 -0.00017 -0.00001 -0.00007 -0.00006 0.00005 -0.00006 -0.00011 -0.00007 0.00010 -0.00003 -0.00005 0.00011 -0.00005 0.00028 0.00151 -0.00024 0.00025 0.00163 -0.00005 -0.00016 0.00044 0.00033 -0.00002 -0.00044 -0.00014 -0.00010 0.00048 0.00029 -0.00047 -0.00006 -0.00014 0.00064 -0.00039 -0.00062 -0.00022 -0.00005 0.00063 0.00072 -0.00048 -0.00069 -0.00007 -0.00018 0.00070 -0.00022 0.00009 0.00036 -0.00020 -0.00026 0.00024 -0.00013 0.00027 0.00012 -0.00030 -0.00018 0.00024 0.00015 -0.00004 0.00001 -0.00012 0.00016 -0.00016 0.00007 0.00003 0.00002 -0.00016 0.00017 -0.00013 -0.00063 0.00021 -0.00121 -0.00038 -0.00066 -0.00075 -0.00060 0.00111 0.00102 0.00117 -0.00025 -0.00021 -0.00006 -0.00223 -0.00220 -0.00204 0.00352 0.00372 0.00311 0.00334 0.00354 0.00294 0.00308 0.00329 0.00268 -0.00064 -0.00031 -0.00086 -0.00020 0.00013 -0.00042 -0.00064 -0.00031 -0.00086 -0.00159 -0.00139 -0.00209 -0.00126 -0.00106 -0.00177 -0.00153 -0.00133 -0.00203 0.00003 0.00030 -0.00020 0.00024 0.00052 0.00001 -0.00023 0.00005 -0.00046 0.00051 0.00043 0.00021 0.00034 0.00026 0.00004 0.00038 0.00029 0.00007 0.00085 0.00072 0.00059 0.00090 0.00077 0.00064 0.00091 0.00078 0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">0.00075 0.00026 -0.00028 0.00064 -0.00022 -0.00025 0.00018 -0.00019 0.00011 -0.00021 0.00020 0.00005 -0.00015 -0.00042 -0.00032 -0.00035 -0.00041 -0.00008 -0.00017 -0.00015 -0.00003 -0.00014 -0.00021 -0.00015 0.00002 -0.00012 -0.00014 0.00002 -0.00015 -0.00005 0.00116 -0.00035 -0.00007 0.00129 -0.00022 -0.00007 0.00046 0.00036 -0.00002 -0.00058 -0.00015 -0.00004 0.00055 0.00025 -0.00057 -0.00007 -0.00013 0.00075 -0.00071 -0.00058 -0.00017 -0.00015 0.00085 0.00083 -0.00043 -0.00099 -0.00012 -0.00020 0.00092 -0.00024 0.00009 0.00035 -0.00020 -0.00023 0.00025 -0.00017 0.00025 0.00015 -0.00029 -0.00016 0.00024 0.00018 -0.00007 0.00005 -0.00014 0.00016 -0.00020 0.00011 0.00000 0.00006 -0.00017 0.00016 -0.00016 -0.00065 -0.00030 -0.00079 -0.00044 -0.00005 -0.00022 0.00005 0.00110 0.00093 0.00120 -0.00113 -0.00107 -0.00078 -0.00249 -0.00242 -0.00214 0.00359 0.00409 0.00324 0.00333 0.00383 0.00298 0.00306 0.00355 0.00271 -0.00048 -0.00013 -0.00068 0.00005 0.00040 -0.00015 -0.00048 -0.00013 -0.00068 -0.00166 -0.00155 -0.00248 -0.00129 -0.00119 -0.00212 -0.00160 -0.00149 -0.00242 0.00043 0.00074 0.00023 0.00070 0.00101 0.00050 0.00019 0.00050 -0.00002 0.00058 0.00048 0.00023 0.00039 0.00030 0.00004 0.00045 0.00036 0.00010 0.00098 0.00083 0.00066 0.00097 0.00083 0.00066 0.00101 0.00087 0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.86036 2.81727 1.96167 2.81711 1.96164 2.91152 2.92144 2.09952 2.09241 2.91157 2.92143 2.09243 2.09952 2.10746 2.09593 2.09592 2.10746 2.91756 2.09585 2.09566 2.91757 2.09567 2.09585 2.09088 2.08901 2.09050 2.09051 2.08902 2.09087 1.89739 1.81478 1.87976 1.89743 1.81490 1.88006 1.96548 1.91120 1.90131 1.90263 1.91906 1.86126 1.96552 1.90122 1.91116 1.91909 1.90264 1.86130 1.92232 1.95516 1.88076 1.92888 1.90510 1.86969 1.92231 1.88090 1.95525 1.90508 1.92887 1.86950 1.96615 1.90564 1.90932 1.91143 1.91228 1.85573 1.96616 1.90933 1.90562 1.91227 1.91145 1.85573 1.93684 1.94542 1.93670 1.88156 1.87821 1.88242 1.93662 1.94545 1.93690 1.88242 1.87821 1.88155 -3.13921 -1.13987 1.14506 -3.13878 -3.02804 -0.87363 1.17864 -1.07194 1.08247 3.13474 3.02879 -1.17783 0.87434 1.07237 -3.13425 -1.08208 -3.12465 0.98888 -1.06307 1.03862 -1.13102 3.10020 -0.99082 3.12272 1.07076 3.13719 1.00956 -1.01466 -1.02123 3.13433 1.11012 1.01339 -1.11424 -3.13845 3.12261 1.06088 -0.99083 0.98877 -1.07296 -3.12467 -1.04065 -3.10238 1.12909 -3.13785 1.01400 -1.01020 -1.01412 3.13774 1.11354 1.02057 -1.11076 -3.13496 1.04568 -3.14010 -1.04170 -3.11315 -1.01574 1.08266 -1.08399 1.01342 3.11182 1.04006 3.13843 -1.04731 -3.11346 -1.01509 1.08237 -1.08430 1.01407 3.11153</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">0.000208 0.000050 0.008596 0.002048</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">-1.529985e-06</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 5 23 6 24 5 7 11 12 6 8 13 14 15 16 17 18 9 19 20 10 21 22 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.5132 1.4907 1.0382 1.4904 1.0382 1.5408 1.5459 1.1111 1.1072 1.5408 1.5458 1.1072 1.1111 1.1154 1.1093 1.1093 1.1154 1.544 1.1092 1.1091 1.5439 1.1091 1.1092 1.1065 1.1054 1.1063 1.1063 1.1055 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 5 1 1 6 5 5 5 7 7 11 6 6 6 8 8 13 1 1 1 3 3 15 2 2 2 4 4 17 3 3 3 9 9 19 4 4 4 10 10 21 7 7 7 25 25 26 8 8 8 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">5 23 23 6 24 24 7 11 12 11 12 12 8 13 14 13 14 14 3 15 16 15 16 16 4 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">108.715 103.9127 107.7223 108.7188 103.9124 107.732 112.6175 109.4772 108.9167 109.0138 109.9875 106.6509 112.6187 108.9003 109.4871 109.9886 109.0173 106.6516 110.0977 112.0633 107.7926 110.5265 109.1626 107.0765 110.0926 107.7921 112.0847 109.16 110.5276 107.0616 112.6655 109.1801 109.376 109.528 109.579 106.3112 112.6621 109.3822 109.1755 109.5815 109.5272 106.3115 110.9622 111.4683 110.9618 107.8134 107.6046 107.8658 110.9539 111.4659 110.9733 107.8649 107.604 107.8142</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 23 23 2 2 2 23 23 23 1 1 1 24 24 24 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 8 8 8 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">6 24 6 24 3 15 16 3 15 16 4 17 18 4 17 18 1 15 16 1 15 16 1 15 16 9 19 20 9 19 20 9 19 20 2 17 18 2 17 18 2 17 18 10 21 22 10 21 22 10 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-179.8263 -65.2927 65.6526 -179.8138 -173.491 -50.0427 67.528 -61.4806 61.9677 179.5384 173.6018 -67.4236 50.1407 61.5851 -179.4404 -61.876 -179.2353 56.4247 -61.0954 59.3178 -65.0222 177.4577 -56.945 178.715 61.1949 179.775 57.851 -58.0964 -58.5148 179.5611 63.6137 58.0902 -63.8338 -179.7812 179.0073 60.8726 -56.6283 56.7263 -61.4083 -178.9093 -59.5335 -177.6681 64.8309 -179.8105 58.0557 -57.893 -58.1451 179.7211 63.7724 58.4635 -63.6704 -179.619 59.88 -179.942 -59.6978 -178.3929 -58.2148 62.0294 -62.134 58.0441 178.2882 59.5349 179.7709 -60.0443 -178.4438 -58.2078 61.9771 -62.1836 58.0524</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.5951"
                                 y3="-0.4107"
                                 z3="0.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="0.5822" y3="0.4205" z3="0.0426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.0569"
                                 y3="-0.3681"
                                 z3="0.0232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="3.0603" y3="0.3658" z3="0.0276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7586"
                                 y3="0.4322"
                                 z3="0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.7621"
                                 y3="-0.4344"
                                 z3="0.0316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.2987"
                                 y3="0.5257"
                                 z3="-0.0125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.3019"
                                 y3="-0.5281"
                                 z3="-0.0117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.5751"
                                 y3="-0.2993"
                                 z3="-0.0661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.5780"
                                 y3="0.2966"
                                 z3="-0.0757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.0948"
                                 y3="-1.0027"
                                 z3="0.9179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.0728"
                                 y3="-1.0410"
                                 z3="-0.8440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.1012"
                                 y3="1.0045"
                                 z3="0.9191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.0721"
                                 y3="1.0348"
                                 z3="-0.8426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.7555"
                                 y3="1.0981"
                                 z3="0.8901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.7542"
                                 y3="1.0724"
                                 z3="-0.8753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.7580"
                                 y3="-1.0858"
                                 z3="0.9152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.7441"
                                 y3="-1.0847"
                                 z3="-0.8531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.2595"
                                 y3="1.1823"
                                 z3="-0.8893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.3188"
                                 y3="1.1688"
                                 z3="0.8749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.2575"
                                 y3="-1.1882"
                                 z3="-0.8858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3269"
                                 y3="-1.1678"
                                 z3="0.8780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.6042"
                                 y3="-0.9983"
                                 z3="0.8580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5914"
                                 y3="1.0105"
                                 z3="-0.7896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.6598"
                                 y3="-0.9481"
                                 z3="0.8116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.4501"
                                 y3="0.3578"
                                 z3="-0.0887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.5991"
                                 y3="-0.9277"
                                 z3="-0.9621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.6675"
                                 y3="0.9488"
                                 z3="0.7990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.4528"
                                 y3="-0.3606"
                                 z3="-0.1005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.5971"
                                 y3="0.9215"
                                 z3="-0.9742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s4;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;/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">9.0379717 0.2731357 0.2691014</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"
                            size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.15943 0.83081 0.84912 0.77805 0.86114 1.00206 1.15942 0.05224 0.21880 0.34460 1.15946 0.83079 0.84997 0.78758 0.85662 0.99585 1.15882 0.05765 0.21944 0.34792 1.17426 0.81422 0.72661 0.59447 0.86391 0.88620 0.92667 0.05659 0.14090 0.18238 1.17426 0.81422 0.72671 0.59363 0.86361 0.88609 0.92739 0.05561 0.13880 0.18413 1.17426 0.81421 0.73439 0.59458 0.83598 0.87965 0.95056 0.04781 0.12266 0.25543 1.17428 0.81421 0.73439 0.59932 0.83122 0.87573 0.94969 0.04903 0.12359 0.25476 1.17426 0.81429 0.72645 0.58637 0.86178 0.88778 0.92586 0.04460 0.13630 0.19618 1.17426 0.81429 0.72643 0.58650 0.86162 0.88788 0.92593 0.04456 0.13629 0.19591 1.17422 0.81434 0.72686 0.66968 0.89147 0.90752 0.92375 0.16082 0.19585 0.22848 1.17422 0.81434 0.72686 0.66971 0.89147 0.90759 0.92376 0.16083 0.19603 0.22821 0.51875 0.29795 0.51595 0.27443 0.51618 0.27110 0.51857 0.30110 0.51958 0.28256 0.52148 0.28167 0.52147 0.28034 0.51923 0.28165 0.51905 0.28360 0.51910 0.28143 0.51900 0.28323 0.51906 0.28152 0.51275 0.23427 0.51296 0.23456 0.51545 0.27407 0.51604 0.26631 0.51535 0.27178 0.51533 0.27186 0.51604 0.26619 0.51547 0.27386</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0235 -0.0246 -0.0119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0360</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.8940 -66.6490 -64.0877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4855 -1.2147 -3.8824</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6496 -2.1055 0.4559 -1.4855 -1.2147 -3.8824</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.5689 -0.0412 0.6269 0.0671 -0.0680 0.8492 -0.0845 -0.3028 0.0999 0.1386</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5452.6888 -217.2392 -122.7321 -62.1886 8.1591 -8.1252 -2.1858 1.8518 -0.2533 -930.6442 -898.9891 -48.9344 -0.7318 -0.3719 2.2022</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.625255"
                                 y3="-0.420438"
                                 z3="-0.081586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.625459"
                                 y3="0.418475"
                                 z3="0.066203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.108653"
                                 y3="-0.35335"
                                 z3="-0.025261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.108548"
                                 y3="0.352674"
                                 z3="0.008365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.812654"
                                 y3="0.479914"
                                 z3="-0.041099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.81288"
                                 y3="-0.481166"
                                 z3="0.021484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.380215"
                                 y3="0.525452"
                                 z3="-0.002288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.380537"
                                 y3="-0.525525"
                                 z3="-0.013124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.679609"
                                 y3="-0.30837"
                                 z3="0.008003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.679484"
                                 y3="0.308967"
                                 z3="-0.021572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.111346"
                                 y3="-1.017311"
                                 z3="0.865655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.121352"
                                 y3="-1.01423"
                                 z3="-0.913496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.119295"
                                 y3="1.012727"
                                 z3="0.897295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.112491"
                                 y3="1.017475"
                                 z3="-0.88189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.78295"
                                 y3="1.173553"
                                 z3="0.83194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.794016"
                                 y3="1.106859"
                                 z3="-0.956031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.794952"
                                 y3="-1.111735"
                                 z3="0.933958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.783196"
                                 y3="-1.171598"
                                 z3="-0.854087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.376395"
                                 y3="1.195101"
                                 z3="-0.886486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.355188"
                                 y3="1.185616"
                                 z3="0.888531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.357031"
                                 y3="-1.185647"
                                 z3="-0.904017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.375862"
                                 y3="-1.195237"
                                 z3="0.871046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.639467"
                                 y3="-1.001138"
                                 z3="0.778934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.637932"
                                 y3="1.001456"
                                 z3="-0.792734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.721351"
                                 y3="-0.965346"
                                 z3="0.897409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.575588"
                                 y3="0.338933"
                                 z3="0.023363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.742665"
                                 y3="-0.954009"
                                 z3="-0.888149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.739518"
                                 y3="0.956566"
                                 z3="0.873392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.575826"
                                 y3="-0.337921"
                                 z3="-0.032819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.723593"
                                 y3="0.964055"
                                 z3="-0.91224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s4;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.513242 0.000000 2.484942 3.814140 0.000000 3.814064 2.484635 6.257251 0.000000 1.490701 2.441246 1.540841 4.923096 0.000000 2.441068 1.490411 4.923414 1.540850 3.751278 0.000000 3.873077 5.007285 1.545863 7.490764 2.568258 6.274415 0.000000 5.007363 3.872730 7.491178 1.545849 6.274337 2.568273 8.823573 0.000000 5.056390 6.347091 2.571565 8.812984 3.946789 7.494494 1.543952 10.062511 0.000000 6.347075 5.055973 8.813060 2.571481 7.494113 3.946744 10.062047 1.543927 11.375894 0.000000 2.726568 4.082195 1.111118 6.426421 2.179561 5.024747 2.177951 7.559260 2.798953 8.934477 0.000000 2.697251 4.129290 1.107197 6.444370 2.169385 5.050246 2.187615 7.571514 2.809285 8.944333 1.779181 0.000000 4.127205 2.695008 6.442407 1.107241 5.048623 2.169212 7.568972 2.187650 8.941859 2.809655 6.553086 6.806848 0.000000 4.083972 2.728188 6.427721 1.111095 5.025232 2.179679 7.560187 2.177968 8.935927 2.798497 6.777198 6.556647 1.779205 0.000000 2.171542 2.637599 2.196295 5.027810 1.115443 4.040412 2.803883 6.448997 4.249579 7.560682 2.562354 3.102299 4.905317 5.189115 0.000000 2.112651 2.715270 2.174123 5.053117 1.109283 4.060426 2.817106 6.455916 4.246183 7.573840 3.092895 2.502529 5.252076 4.907881 1.789249 0.000000 2.714152 2.112405 5.053770 2.174109 4.061884 1.109300 6.456751 2.815289 7.574421 4.245117 4.907682 5.252869 2.503710 3.093016 4.246684 4.623301 0.000000 2.638491 2.171547 5.028585 2.196312 4.039626 1.115438 6.449277 2.805496 7.561866 4.250437 5.190169 4.907431 3.102221 2.561218 4.589097 4.242429 1.789085 0.000000 4.162797 5.150661 2.178664 7.585171 2.792658 6.476219 1.109167 8.967004 2.181491 10.131832 3.092752 2.541065 7.707172 7.490994 3.111175 2.584822 6.835278 6.598702 0.000000 4.175277 5.106033 2.181120 7.561472 2.797626 6.447868 1.109055 8.947283 2.182067 10.113924 2.529932 3.099836 7.476488 7.676516 2.572889 3.157249 6.565372 6.802421 1.775169 0.000000 5.107358 4.176023 7.563158 2.181188 6.448545 2.797418 8.948768 1.109055 10.116103 2.182078 7.677026 7.480353 3.099930 2.530438 6.802848 6.564577 3.154023 2.574358 9.052127 9.205373 0.000000 5.149659 4.161413 7.584860 2.178607 6.475791 2.792942 8.966179 1.109186 10.131331 2.181473 7.489324 7.708797 2.540621 3.092731 6.598762 6.834124 2.583026 3.114251 9.241463 9.049862 1.775189 0.000000 1.038223 2.030596 2.676423 4.058842 2.059693 2.618798 4.115092 5.104312 5.145609 6.502793 2.473453 3.004037 4.265905 4.572780 2.457568 2.964243 2.441856 2.926620 4.643460 4.312829 5.275543 5.019928 0.000000 2.030555 1.038169 4.057266 2.677055 2.615785 2.059520 5.102273 4.116619 6.501396 5.146988 4.569766 4.267293 3.002247 2.476217 2.920591 2.439702 2.964074 2.457144 5.018940 5.271795 4.315959 4.643893 2.848204 0.000000 5.217811 6.548882 2.837614 8.971884 4.271707 7.600415 2.197857 10.152371 1.106527 11.508581 2.610715 3.168874 9.059237 9.226822 4.482206 4.811781 7.517817 7.708988 3.107848 2.548159 10.240481 10.099864 5.083391 6.867705 0.000000 5.999510 7.201614 3.535712 9.684158 4.765456 8.428462 2.203431 10.990236 1.105449 12.255191 3.814424 3.826292 9.757485 9.753911 4.931508 4.940886 8.543978 8.539373 2.529288 2.528945 11.077298 11.090830 6.132228 7.289707 1.787407 0.000000 5.207987 6.583881 2.836086 8.991948 4.268327 7.624780 2.197686 10.169979 1.106307 11.524389 3.162858 2.622127 9.251496 9.071966 4.812958 4.454617 7.756328 7.529082 2.546639 3.108003 10.102364 10.273146 5.368800 6.674201 1.785721 1.787824 0.000000 6.581676 5.205257 8.989638 2.834600 7.622257 4.267471 10.166695 2.197575 11.521520 1.106322 9.068299 9.251596 2.620935 3.160063 7.525711 7.753936 4.454339 4.813081 10.270627 10.097317 3.107979 2.547513 6.673303 5.366952 11.620923 12.359849 11.772589 0.000000 7.201719 5.999068 9.684494 3.535623 8.428258 4.765409 10.990050 2.203379 12.255539 1.105450 9.752443 9.760545 3.825830 3.814802 8.538238 8.543651 4.938644 4.933437 11.091892 11.075068 2.529956 2.528202 7.291039 6.134329 12.348261 13.168941 12.363510 1.787827 0.000000 6.550930 5.219769 8.973899 2.838972 7.601862 4.272491 10.154178 2.197967 11.510818 1.106516 9.227290 9.063480 3.171618 2.611825 7.709361 7.519093 4.811608 4.482313 10.102663 10.240787 2.547309 3.107898 6.870996 5.087203 11.746666 12.350547 11.625602 1.785718 1.787408 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.7573810 0.2632256 0.2592705</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= 134 134 134 134 134 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 5050 NPrTT= 24580 LenC2= 4430 LenP2D= 14549.</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= 140 RedAO= T EigKep= 4.86D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 133 133 133 133 133 MxSgAt= 30 MxSgA2= 30.</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">-425.401016910474</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.501755790525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100738880051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.698154740256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196398949731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.698230395737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075655482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.698789376220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000558980483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.698792243907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002867686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699078738359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000286494453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699078751115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699078830272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699078838166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699078838628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699078838692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.699078838695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-425.699078839</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.240922947899e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.049040863588e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.691295417298e+02</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=50194295.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79370 IEndB=       79370 NGot=  4160749568 MDV=  4111956814</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4111956814 LenY=  4111936773</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=   9870 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">9.24645415e-03 -9.66450022e-03 -4.69440145e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 7 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">-0.009427103 -0.019721944 -0.022834543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020792170 0.012965833 0.024027587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001574129 0.000118264 -0.004217937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002401286 -0.000037540 0.002933513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020493154 0.007655998 0.003747801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010245571 -0.001606758 -0.003672768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002878948 -0.002836721 0.001433448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019652 0.002712462 -0.001404080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005517298 0.001673510 0.000116869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005490164 -0.001655473 0.000517346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000597090 -0.005296334 0.006650185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821746 -0.004482389 -0.004735801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000700569 0.004400516 0.004883879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000618865 0.005530879 -0.006455679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074208 0.011834346 0.007837912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002251067 0.003441752 -0.006443620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002542077 -0.003530959 0.006197113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001122150 -0.011141064 -0.007571533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001717662 0.005670637 -0.005638903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000704537 0.005910127 0.005565629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001395945 -0.005945921 -0.005439694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001006661 -0.005579057 0.005752229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004760711 -0.003811524 0.009556849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004819513 0.003735931 -0.009928177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323012 -0.004960737 0.005259501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007617436 0.002355924 -0.000143844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704184 -0.004800907 -0.005381557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001299706 0.004986220 0.005154285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007628569 -0.002373176 -0.000251228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000733191 0.004788102 -0.005514783</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024027587</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007096618</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708836047637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708889617506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053569869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708889043569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000573937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708892647336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003603767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708892743830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708892760904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708892761384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708892761483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708892761485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-425.708892761</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.233704040955e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.029866653302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.600249068066e+02</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=50194295.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79370 IEndB=       79370 NGot=  4160749568 MDV=  4111956814</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4111956814 LenY=  4111936773</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-13.996349 -13.996332 -9.909623 -9.909533 -9.889781 -9.889738 -9.887666 -9.887593 -9.879387 -9.879353 -0.863175 -0.747310 -0.709699 -0.692095 -0.637621 -0.613475 -0.554554 -0.547084 -0.516273 -0.511754 -0.430430 -0.421043 -0.410452 -0.408498 -0.375957 -0.374365 -0.365018 -0.357921 -0.350735 -0.329863 -0.325274 -0.311195 -0.303907 -0.296671 -0.288044 -0.286976 -0.277750 -0.276463 -0.271585 -0.232187 -0.134595 0.067234 0.068649 0.090942 0.091852 0.097242 0.102090 0.107752 0.130623 0.131299 0.149722 0.150374 0.158407 0.160843 0.167040 0.171594 0.178321 0.180452 0.184014 0.186741 0.193589 0.194033 0.203263 0.207238 0.212550 0.214017 0.243643 0.244004 0.247951 0.251203 0.266581 0.277386 0.277556 0.289433 0.301967 0.304413 0.312076 0.318517 0.332577 0.333640 0.349463 0.351474 0.382540 0.389342 0.402705 0.404925 0.427500 0.428801 0.478361 0.481280 0.484429 0.499292 0.503498 0.519951 0.619566 0.629547 0.704087 0.710336 0.719714 0.840287 0.853468 0.857459 0.921377 0.923162 0.942149 0.957305 0.978402 0.990693 0.991328 0.996606 1.011583 1.024674 1.037802 1.079388 1.084087 1.092174 1.098487 1.107584 1.127003 1.128768 1.151920 1.167585 1.189104 1.189875 1.222300 1.246515 1.371068 1.381599 1.474346 1.639071 22.497053 22.517294 22.595971 22.598325 22.644296 22.646995 22.668068 22.669596 31.484789 31.528332</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">22.049620 22.049095 15.958397 15.958396 15.959144 15.959145 15.957986 15.957990 15.957775 15.957775 1.822193 1.596559 1.359229 1.482760 1.442123 1.555252 1.384516 1.492818 1.267074 1.222005 1.116843 1.030573 1.184377 1.037786 1.016063 1.110919 1.041522 1.233595 1.179435 1.168446 1.235717 1.138445 1.087431 1.357058 1.166847 1.171479 1.054503 1.050911 1.549978 1.559979 1.803443 1.144091 1.866926 1.001387 0.987305 1.162279 1.048100 1.549288 1.037592 0.914846 0.907317 1.172702 1.433231 1.182868 1.206716 1.291537 1.130973 0.823670 1.026661 1.432828 1.184317 1.122010 1.250603 1.094943 1.205382 1.527496 1.652644 1.635702 1.569195 1.253930 1.680848 1.181604 1.213629 1.758530 1.066991 1.197264 1.069424 1.166095 1.833964 1.767262 1.315824 1.507839 1.951101 1.859084 1.302725 1.461514 2.099109 2.262022 2.676821 2.526403 2.398146 2.121571 2.502731 1.721275 2.027504 1.779079 2.267607 2.220599 2.209473 2.418711 2.975139 3.097765 2.531982 3.088575 2.898217 3.028045 2.990879 3.047164 3.079605 3.027173 3.002442 2.436583 2.557758 2.574469 2.570386 2.650807 2.659048 2.569225 2.549220 2.599029 2.688715 2.662688 2.540656 2.554882 2.617951 2.598541 3.191915 2.823722 3.281421 3.650643 57.414064 57.415879 57.405787 57.405944 57.389144 57.388365 57.371660 57.372073 80.084543 80.058877</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.233704040955D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT490.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 16:22:14 2017</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N 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="30">-0.255667 -0.264090 -0.366217 -0.364451 -0.409528 -0.406220 -0.353852 -0.353678 -0.692988 -0.693027 0.183295 0.209625 0.212721 0.180330 0.197865 0.196852 0.198189 0.199117 0.197347 0.199469 0.197768 0.199423 0.252988 0.252482 0.210486 0.217645 0.212870 0.212805 0.217764 0.210678</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="36">-9.88974 -9.88767 -9.88759 -9.87939 -9.87935 -0.86318 -0.74731 -0.70970 -0.69210 -0.63762 -0.61347 -0.55455 -0.54708 -0.51627 -0.51175 -0.43043 -0.42104 -0.41045 -0.40850 -0.37596 -0.37436 -0.36502 -0.35792 -0.35074 -0.32986 -0.32527 -0.31120 -0.30391 -0.29667 -0.28804 -0.28698 -0.27775 -0.27646 -0.27158 -0.23219 -0.13460</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.06723 0.06865 0.09094 0.09185 0.09724 0.10209 0.10775 0.13062 0.13130 0.14972 0.15037 0.15841 0.16084 0.16704 0.17159 0.17832 0.18045 0.18401 0.18674 0.19359 0.19403 0.20326 0.20724 0.21255 0.21402 0.24364 0.24400 0.24795 0.25120 0.26658 0.27739 0.27756 0.28943 0.30197 0.30441 0.31208 0.31852 0.33258 0.33364 0.34946 0.35147 0.38254 0.38934 0.40270 0.40492 0.42750 0.42880 0.47836 0.48128 0.48443 0.49929 0.50350 0.51995 0.61957 0.62955 0.70409 0.71034 0.71971 0.84029 0.85347 0.85746 0.92138 0.92316 0.94215 0.95730 0.97840 0.99069 0.99133 0.99661 1.01158 1.02467 1.03780 1.07939 1.08409 1.09217 1.09849 1.10758 1.12700 1.12877 1.15192 1.16758 1.18910 1.18987 1.22230 1.24651 1.37107 1.38160 1.47435 1.63907 22.49705 22.51729 22.59597 22.59833 22.64430 22.64699 22.66807 22.66960 31.48479 31.52833</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-13.99635 -13.99633 -9.90962 -9.90953 -9.88978 -9.88974 -9.88767 -9.88759 -9.87939 -9.87935 -0.86318 -0.74731 -0.70970 -0.69210 -0.63762 -0.61347 -0.55455 -0.54708 -0.51627 -0.51175 -0.43043 -0.42104 -0.41045 -0.40850 -0.37596 -0.37436 -0.36502 -0.35792 -0.35074 -0.32986 -0.32527 -0.31120 -0.30391 -0.29667 -0.28804 -0.28698 -0.27775 -0.27646 -0.27158 -0.23219 -0.13460 0.06723 0.06865 0.09094 0.09185 0.09724 0.10209 0.10775 0.13062 0.13130 0.14972 0.15037 0.15841 0.16084 0.16704 0.17159 0.17832 0.18045 0.18401 0.18674 0.19359 0.19403 0.20326 0.20724 0.21255 0.21402 0.24364 0.24400 0.24795 0.25120 0.26658 0.27739 0.27756 0.28943 0.30197 0.30441 0.31208 0.31852 0.33258 0.33364 0.34946 0.35147 0.38254 0.38934 0.40270 0.40492 0.42750 0.42880 0.47836 0.48128 0.48443 0.49929 0.50350 0.51995 0.61957 0.62955 0.70409 0.71034 0.71971 0.84029 0.85347 0.85746 0.92138 0.92316 0.94215 0.95730 0.97840 0.99069 0.99133 0.99661 1.01158 1.02467 1.03780 1.07939 1.08409 1.09217 1.09849 1.10758 1.12700 1.12877 1.15192 1.16758 1.18910 1.18987 1.22230 1.24651 1.37107 1.38160 1.47435 1.63907 22.49705 22.51729 22.59597 22.59833 22.64430 22.64699 22.66807 22.66960 31.48479 31.52833</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="140">0.58310 -0.10827 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08829 -0.05470 0.01529 -0.03847 -0.01912 0.04370 0.02746 0.01572 -0.00640 -0.00851 0.02094 0.00200 -0.00505 -0.00434 -0.00307 -0.00544 0.01326 -0.00160 -0.00342 0.00989 -0.00957 0.01036 -0.00098 0.01247 0.00596 0.00604 0.00621 -0.00081 -0.00110 0.03528 -0.02881 -0.03788 -0.05531 0.00565 0.00401 -0.01659 -0.01172 0.01593 0.00464 0.00755 0.01057 -0.00916 -0.02529 -0.00541 0.01032 0.00270 0.01439 0.00172 0.00511 0.01429 -0.00903 0.00687 -0.00482 -0.00991 0.00099 -0.00321 0.00272 0.00153 0.00017 0.00424 0.01522 0.00153 0.00607 -0.00827 -0.00636 -0.00511 0.00215 -0.00315 0.01678 0.00579 -0.00236 -0.00372 0.01339 0.01905 0.01822 0.00247 -0.00969 0.00406 0.00331 -0.01463 -0.00204 -0.00145 -0.00025 0.00518 0.00921 -0.00860 0.01104 0.00414 -0.00180 0.01232 0.00006 -0.01768 0.00112 0.02738 -0.03826 -0.01103 0.00699 0.01164 0.00917 0.04618 -0.03846 -0.00536 0.02501 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                               size="140">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">1.15970 0.83054 0.86430 0.83363 0.83110 0.96288 1.13856 0.07994 0.22562 0.35489 1.15970 0.83054 0.86430 0.83352 0.83117 0.96230 1.13922 0.07978 0.22492 0.35581 1.17430 0.81425 0.72541 0.61013 0.85377 0.87962 0.92240 0.05680 0.13861 0.18477 1.17430 0.81425 0.72541 0.61010 0.85379 0.87960 0.92241 0.05681 0.13866 0.18472 1.17435 0.81422 0.73348 0.61801 0.81664 0.86537 0.94188 0.04865 0.12395 0.25373 1.17435 0.81422 0.73349 0.61784 0.81662 0.86545 0.94189 0.04848 0.12380 0.25414 1.17431 0.81431 0.72469 0.60511 0.85076 0.88010 0.91889 0.04704 0.14006 0.18771 1.17431 0.81431 0.72469 0.60510 0.85077 0.88010 0.91888 0.04704 0.14005 0.18773 1.17426 0.81437 0.72511 0.68429 0.88217 0.90001 0.91696 0.16262 0.19813 0.23015 1.17426 0.81437 0.72511 0.68427 0.88220 0.89998 0.91696 0.16266 0.19810 0.23016 0.51289 0.30765 0.51177 0.27682 0.51174 0.27690 0.51291 0.30753 0.51100 0.28918 0.51655 0.28500 0.51654 0.28509 0.51101 0.28908 0.51375 0.29273 0.51390 0.29185 0.51390 0.29185 0.51375 0.29275 0.50837 0.24174 0.50840 0.24171 0.51076 0.28047 0.51130 0.27295 0.51072 0.27802 0.51072 0.27805 0.51130 0.27296 0.51077 0.28044</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N 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="30">-0.281158 -0.281248 -0.360071 -0.360031 -0.390274 -0.390277 -0.342973 -0.342990 -0.688079 -0.688087 0.179458 0.211412 0.211367 0.179557 0.199818 0.198451 0.198371 0.199915 0.193516 0.194248 0.194248 0.193507 0.249897 0.249892 0.208764 0.215752 0.211259 0.211230 0.215740 0.208785</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">-1.73420542e-03 1.38073446e-03 -6.60218254e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0044 0.0035 -0.0017</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0059</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.9145 -66.4945 -64.8580</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4031 -1.3205 -3.7122</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5078 -2.0721 -0.4357 -1.4031 -1.3205 -3.7122</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0633 0.0693 1.5579 0.0007 0.0065 0.4899 0.0070 0.0738 0.5506 0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5610.7421 -223.0998 -124.7171 -52.0239 6.7444 -6.6513 -2.0564 0.9855 -0.7802 -966.3454 -937.3995 -50.0054 0.0027 -1.1650 2.6499</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">-425.7088928</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.373E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.508E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.8644872,-1.5405733,-0.3239139,-1.0431579,-0.9817272,-2.7599648</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C8H20N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0017342 0.0013807 -0.0006602</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.62525496"
                        y3="-0.42043788"
                        z3="-0.08158578">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000084967 -0.000057731 0.000250949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000222984 0.000109203 -0.000264298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000150000 0.000036787 0.000099574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000152803 -0.000034780 -0.000068228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000169246 0.000081077 -0.000014605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000297650 -0.000190400 0.000035574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003194 0.000135587 -0.000036121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009438 -0.000135333 0.000042474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000061938 -0.000073849 0.000020579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000042099 0.000072760 -0.000003895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000039843 0.000024188 -0.000039010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000049028 -0.000045901 -0.000019189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000065136 0.000028246 0.000005797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000027027 -0.000015527 0.000030372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000029782 -0.000136013 -0.000010523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009245 -0.000096143 0.000026633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003136 0.000117239 -0.000028141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000049609 0.000139228 0.000015713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018604 -0.000041719 0.000017759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000039978 -0.000036605 -0.000016184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000039773 0.000032525 0.000016949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017126 0.000053523 -0.000025669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000113271 0.000016017 -0.000142582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000124262 0.000018313 0.000120291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018956 0.000033527 -0.000022077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000022505 0.000002354 -0.000006350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000011415 0.000027509 0.000011696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000017905 -0.000035046 -0.000014351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000026621 0.000001160 -0.000003612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008288 -0.000030195 0.000020474</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.62545865"
                        y3="0.41847464"
                        z3="0.06620288"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.10865274"
                        y3="-0.35334983"
                        z3="-0.02526143"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.10854849"
                        y3="0.35267373"
                        z3="0.0083654"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.81265394"
                        y3="0.47991385"
                        z3="-0.04109857"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.81288022"
                        y3="-0.48116636"
                        z3="0.02148427"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.38021538"
                        y3="0.52545164"
                        z3="-0.00228808"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.38053661"
                        y3="-0.52552496"
                        z3="-0.01312442"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.67960892"
                        y3="-0.30837046"
                        z3="0.00800336"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.67948391"
                        y3="0.30896652"
                        z3="-0.0215716"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.11134609"
                        y3="-1.01731142"
                        z3="0.8656548"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.12135156"
                        y3="-1.01423046"
                        z3="-0.91349569"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.11929466"
                        y3="1.01272661"
                        z3="0.8972954"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.11249088"
                        y3="1.01747504"
                        z3="-0.88189031"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.78294985"
                        y3="1.17355262"
                        z3="0.83194022"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.79401597"
                        y3="1.10685934"
                        z3="-0.95603118"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.79495205"
                        y3="-1.11173467"
                        z3="0.93395775"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.78319574"
                        y3="-1.17159787"
                        z3="-0.85408651"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.376395"
                        y3="1.19510146"
                        z3="-0.88648561"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.35518848"
                        y3="1.18561628"
                        z3="0.8885314"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.35703085"
                        y3="-1.1856472"
                        z3="-0.90401717"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.37586173"
                        y3="-1.19523738"
                        z3="0.87104557"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.63946675"
                        y3="-1.00113752"
                        z3="0.77893366"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.63793176"
                        y3="1.00145595"
                        z3="-0.79273403"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.72135085"
                        y3="-0.96534582"
                        z3="0.89740906"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.57558837"
                        y3="0.33893304"
                        z3="0.0233627"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.74266481"
                        y3="-0.95400893"
                        z3="-0.888149"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.73951845"
                        y3="0.95656609"
                        z3="0.87339166"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.57582635"
                        y3="-0.33792139"
                        z3="-0.03281878"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.7235933"
                        y3="0.96405536"
                        z3="-0.91223999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s4;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074454</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H20N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.62526"
                        y3="-0.42044"
                        z3="-0.08159"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.62546"
                        y3="0.41848"
                        z3="0.0662"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.10865"
                        y3="-0.35335"
                        z3="-0.02526"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.10855"
                        y3="0.35267"
                        z3="0.00837"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.81265"
                        y3="0.47991"
                        z3="-0.0411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.81288"
                        y3="-0.48117"
                        z3="0.02148"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.38021"
                        y3="0.52545"
                        z3="-0.00229"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.38054"
                        y3="-0.52553"
                        z3="-0.01312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.67961"
                        y3="-0.30837"
                        z3="0.0080"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.67948"
                        y3="0.30897"
                        z3="-0.02157"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.11135"
                        y3="-1.01731"
                        z3="0.86566"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.12135"
                        y3="-1.01423"
                        z3="-0.9135"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.1193"
                        y3="1.01273"
                        z3="0.8973"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.11249"
                        y3="1.01747"
                        z3="-0.88189"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.78295"
                        y3="1.17355"
                        z3="0.83194"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.79402"
                        y3="1.10686"
                        z3="-0.95603"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.79495"
                        y3="-1.11174"
                        z3="0.93396"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7832"
                        y3="-1.1716"
                        z3="-0.85409"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.3764"
                        y3="1.1951"
                        z3="-0.88649"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.35519"
                        y3="1.18562"
                        z3="0.88853"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.35703"
                        y3="-1.18565"
                        z3="-0.90402"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.37586"
                        y3="-1.19524"
                        z3="0.87105"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.63947"
                        y3="-1.00114"
                        z3="0.77893"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.63793"
                        y3="1.00146"
                        z3="-0.79273"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.72135"
                        y3="-0.96535"
                        z3="0.89741"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.57559"
                        y3="0.33893"
                        z3="0.02336"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.74267"
                        y3="-0.95401"
                        z3="-0.88815"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.73952"
                        y3="0.95657"
                        z3="0.87339"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.57583"
                        y3="-0.33792"
                        z3="-0.03282"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.72359"
                        y3="0.96406"
                        z3="-0.91224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
               </bondArray>
               <formula concise="C 8 H 20 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.099</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/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s4;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;/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-7320.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=000074454-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">000074454</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">14 14 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="30">14.0030740 14.0030740 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="30">2 2 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="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000299 0.000088 0.012596 0.004170</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">-2.304321e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">520.7624383521</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.625255"
                                 y3="-0.420438"
                                 z3="-0.081586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.625459"
                                 y3="0.418475"
                                 z3="0.066203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.108653"
                                 y3="-0.35335"
                                 z3="-0.025261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.108548"
                                 y3="0.352674"
                                 z3="0.008365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.812654"
                                 y3="0.479914"
                                 z3="-0.041099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.81288"
                                 y3="-0.481166"
                                 z3="0.021484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.380215"
                                 y3="0.525452"
                                 z3="-0.002288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.380537"
                                 y3="-0.525525"
                                 z3="-0.013124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.679609"
                                 y3="-0.30837"
                                 z3="0.008003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.679484"
                                 y3="0.308967"
                                 z3="-0.021572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.111346"
                                 y3="-1.017311"
                                 z3="0.865655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.121352"
                                 y3="-1.01423"
                                 z3="-0.913496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.119295"
                                 y3="1.012727"
                                 z3="0.897295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.112491"
                                 y3="1.017475"
                                 z3="-0.88189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.78295"
                                 y3="1.173553"
                                 z3="0.83194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.794016"
                                 y3="1.106859"
                                 z3="-0.956031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.794952"
                                 y3="-1.111735"
                                 z3="0.933958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.783196"
                                 y3="-1.171598"
                                 z3="-0.854087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.376395"
                                 y3="1.195101"
                                 z3="-0.886486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.355188"
                                 y3="1.185616"
                                 z3="0.888531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.357031"
                                 y3="-1.185647"
                                 z3="-0.904017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.375862"
                                 y3="-1.195237"
                                 z3="0.871046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.639467"
                                 y3="-1.001138"
                                 z3="0.778934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.637932"
                                 y3="1.001456"
                                 z3="-0.792734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.721351"
                                 y3="-0.965346"
                                 z3="0.897409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.575588"
                                 y3="0.338933"
                                 z3="0.023363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.742665"
                                 y3="-0.954009"
                                 z3="-0.888149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.739518"
                                 y3="0.956566"
                                 z3="0.873392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.575826"
                                 y3="-0.337921"
                                 z3="-0.032819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.723593"
                                 y3="0.964055"
                                 z3="-0.91224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s4;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.513242 0.000000 2.484942 3.814141 0.000000 3.814063 2.484634 6.257251 0.000000 1.490701 2.441246 1.540842 4.923095 0.000000 2.441068 1.490410 4.923414 1.540849 3.751278 0.000000 3.873076 5.007285 1.545862 7.490763 2.568258 6.274414 0.000000 5.007363 3.872730 7.491179 1.545850 6.274337 2.568273 8.823573 0.000000 5.056390 6.347092 2.571565 8.812984 3.946789 7.494493 1.543953 10.062512 0.000000 6.347075 5.055973 8.813060 2.571482 7.494113 3.946744 10.062047 1.543927 11.375894 0.000000 2.726568 4.082195 1.111118 6.426421 2.179561 5.024747 2.177951 7.559260 2.798953 8.934477 0.000000 2.697251 4.129291 1.107197 6.444370 2.169385 5.050247 2.187614 7.571515 2.809284 8.944333 1.779182 0.000000 4.127205 2.695008 6.442407 1.107241 5.048623 2.169212 7.568972 2.187650 8.941859 2.809655 6.553086 6.806849 0.000000 4.083972 2.728188 6.427722 1.111094 5.025232 2.179678 7.560187 2.177968 8.935927 2.798497 6.777198 6.556647 1.779204 0.000000 2.171542 2.637599 2.196296 5.027810 1.115444 4.040412 2.803882 6.448998 4.249579 7.560682 2.562354 3.102299 4.905318 5.189115 0.000000 2.112651 2.715271 2.174124 5.053117 1.109283 4.060426 2.817106 6.455916 4.246183 7.573840 3.092895 2.502528 5.252076 4.907881 1.789249 0.000000 2.714152 2.112405 5.053770 2.174109 4.061884 1.109300 6.456750 2.815290 7.574421 4.245117 4.907682 5.252870 2.503711 3.093016 4.246685 4.623301 0.000000 2.638491 2.171548 5.028585 2.196312 4.039626 1.115438 6.449277 2.805496 7.561866 4.250437 5.190169 4.907432 3.102221 2.561218 4.589098 4.242429 1.789085 0.000000 4.162797 5.150661 2.178664 7.585171 2.792658 6.476218 1.109167 8.967005 2.181491 10.131832 3.092752 2.541064 7.707172 7.490994 3.111175 2.584822 6.835279 6.598703 0.000000 4.175277 5.106033 2.181119 7.561471 2.797625 6.447868 1.109054 8.947283 2.182067 10.113923 2.529932 3.099835 7.476487 7.676516 2.572889 3.157248 6.565372 6.802421 1.775169 0.000000 5.107359 4.176022 7.563159 2.181188 6.448545 2.797418 8.948768 1.109055 10.116103 2.182077 7.677026 7.480353 3.099930 2.530438 6.802848 6.564577 3.154023 2.574358 9.052127 9.205372 0.000000 5.149659 4.161413 7.584860 2.178608 6.475791 2.792943 8.966179 1.109186 10.131331 2.181474 7.489324 7.708798 2.540621 3.092731 6.598762 6.834124 2.583027 3.114251 9.241463 9.049862 1.775189 0.000000 1.038224 2.030597 2.676423 4.058842 2.059693 2.618799 4.115092 5.104312 5.145609 6.502794 2.473453 3.004038 4.265906 4.572781 2.457569 2.964243 2.441856 2.926621 4.643460 4.312828 5.275544 5.019929 0.000000 2.030555 1.038169 4.057267 2.677055 2.615785 2.059520 5.102272 4.116619 6.501396 5.146987 4.569766 4.267293 3.002247 2.476216 2.920591 2.439702 2.964074 2.457144 5.018940 5.271794 4.315959 4.643893 2.848205 0.000000 5.217811 6.548882 2.837613 8.971883 4.271708 7.600415 2.197858 10.152372 1.106527 11.508581 2.610715 3.168874 9.059238 9.226822 4.482207 4.811781 7.517817 7.708989 3.107848 2.548160 10.240481 10.099864 5.083391 6.867705 0.000000 5.999510 7.201614 3.535712 9.684157 4.765456 8.428461 2.203431 10.990236 1.105448 12.255191 3.814423 3.826291 9.757485 9.753911 4.931508 4.940886 8.543978 8.539373 2.529288 2.528945 11.077298 11.090830 6.132227 7.289707 1.787406 0.000000 5.207987 6.583882 2.836086 8.991948 4.268327 7.624780 2.197686 10.169980 1.106307 11.524389 3.162859 2.622127 9.251497 9.071966 4.812958 4.454617 7.756328 7.529083 2.546639 3.108002 10.102364 10.273147 5.368800 6.674201 1.785721 1.787824 0.000000 6.581676 5.205257 8.989638 2.834601 7.622256 4.267471 10.166694 2.197575 11.521520 1.106322 9.068299 9.251596 2.620934 3.160063 7.525711 7.753935 4.454339 4.813081 10.270626 10.097316 3.107978 2.547512 6.673303 5.366952 11.620923 12.359849 11.772589 0.000000 7.201719 5.999067 9.684494 3.535624 8.428257 4.765409 10.990049 2.203379 12.255539 1.105450 9.752442 9.760545 3.825829 3.814801 8.538237 8.543651 4.938644 4.933437 11.091891 11.075067 2.529956 2.528202 7.291039 6.134329 12.348261 13.168940 12.363510 1.787827 0.000000 6.550930 5.219768 8.973899 2.838972 7.601861 4.272491 10.154178 2.197967 11.510818 1.106515 9.227289 9.063480 3.171617 2.611825 7.709361 7.519093 4.811608 4.482312 10.102663 10.240786 2.547308 3.107898 6.870996 5.087202 11.746666 12.350546 11.625602 1.785719 1.787407 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H20N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="0.626157"
                                 y3="-0.412179"
                                 z3="0.104637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.626291"
                                 y3="0.41075"
                                 z3="-0.105273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.109429"
                                 y3="-0.344057"
                                 z3="0.044161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.109258"
                                 y3="0.344024"
                                 z3="-0.043384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.811638"
                                 y3="0.485271"
                                 z3="-0.002166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.811798"
                                 y3="-0.485677"
                                 z3="0.005698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.379112"
                                 y3="0.533384"
                                 z3="-0.043556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.379368"
                                 y3="-0.532926"
                                 z3="0.042809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.680297"
                                 y3="-0.296082"
                                 z3="0.008345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.680107"
                                 y3="0.297072"
                                 z3="-0.01098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.113929"
                                 y3="-1.07223"
                                 z3="-0.795081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.123165"
                                 y3="-0.937242"
                                 z3="0.978949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.12104"
                                 y3="0.936337"
                                 z3="-0.978803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.11501"
                                 y3="1.072983"
                                 z3="0.795136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.78082"
                                 y3="1.112214"
                                 z3="-0.924233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.791262"
                                 y3="1.178276"
                                 z3="0.863765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.792125"
                                 y3="-1.182115"
                                 z3="-0.857514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.781008"
                                 y3="-1.109234"
                                 z3="0.930052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.373475"
                                 y3="1.266729"
                                 z3="0.788564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.35305"
                                 y3="1.125636"
                                 z3="-0.980871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.354828"
                                 y3="-1.125134"
                                 z3="0.980194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.372876"
                                 y3="-1.26633"
                                 z3="-0.789279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.641984"
                                 y3="-1.055042"
                                 z3="-0.710462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.640384"
                                 y3="1.055774"
                                 z3="0.708078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.72383"
                                 y3="-1.017093"
                                 z3="-0.829898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.574891"
                                 y3="0.350246"
                                 z3="-0.054719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.744354"
                                 y3="-0.873371"
                                 z3="0.949912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.741147"
                                 y3="0.876411"
                                 z3="-0.951506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.575063"
                                 y3="-0.349148"
                                 z3="0.047952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.726004"
                                 y3="1.016288"
                                 z3="0.828661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 20 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.099</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H20N2/c1-3-5-7-9-10-8-6-4-2/h9-10H,3-8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1s3;s2s4;s3;s4;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;s2;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.7573792 0.2632256 0.2592705</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= 5050 NPrTT= 24580 LenC2= 4430 LenP2D= 14549.</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= 140 RedAO= T EigKep= 4.86D-03 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 133 133 133 133 133 MxSgAt= 30 MxSgA2= 30.</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">-425.436279809908</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.526858317181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090578507274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708087905785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181229588604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708036611099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051294686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708757471571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000720860472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708790033825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032562254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708792487902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002454077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708848036672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055548770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708848094745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708848093251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708848097220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708848097329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708848097351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.708848097346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-425.708848097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.233705506230e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.029866838953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.600250018802e+02</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=50194255.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79330 IEndB=       79330 NGot=   939524096 MDV=   890731382</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731382 LenY=   890711341</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=   9870 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523652 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=50123643.</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= 9870 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 9.70D+01 3.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 2.90D+00 3.37D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 6.45D-03 9.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 7.16D-07 1.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 1.55D-11 4.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 5.96D-16 3.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 393 with 93 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 106.24 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">142.745 0.158 90.927 -1.223 1.947 85.053</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">166.218 0.831 149.975 -1.981 5.460 144.886</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">PT805.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 16:25:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-13.99634 -13.99633 -9.90962 -9.90953 -9.88978 -9.88974 -9.88766 -9.88759 -9.87939 -9.87935 -0.86317 -0.74731 -0.70970 -0.69209 -0.63762 -0.61347 -0.55455 -0.54708 -0.51627 -0.51175 -0.43043 -0.42104 -0.41045 -0.40849 -0.37596 -0.37436 -0.36502 -0.35792 -0.35073 -0.32986 -0.32527 -0.31119 -0.30391 -0.29667 -0.28804 -0.28698 -0.27775 -0.27646 -0.27158 -0.23218 -0.13459</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.06724 0.06865 0.09094 0.09185 0.09724 0.10209 0.10775 0.13062 0.13130 0.14972 0.15037 0.15841 0.16085 0.16704 0.17159 0.17832 0.18045 0.18401 0.18674 0.19359 0.19404 0.20327 0.20724 0.21255 0.21402 0.24364 0.24400 0.24795 0.25120 0.26658 0.27739 0.27756 0.28943 0.30198 0.30441 0.31209 0.31851 0.33258 0.33364 0.34947 0.35148 0.38254 0.38934 0.40271 0.40493 0.42750 0.42880 0.47836 0.48128 0.48443 0.49929 0.50350 0.51995 0.61957 0.62954 0.70409 0.71034 0.71972 0.84029 0.85347 0.85746 0.92138 0.92316 0.94215 0.95731 0.97841 0.99070 0.99133 0.99661 1.01159 1.02468 1.03780 1.07939 1.08409 1.09218 1.09849 1.10759 1.12701 1.12877 1.15192 1.16759 1.18910 1.18988 1.22231 1.24652 1.37108 1.38161 1.47435 1.63908 22.49706 22.51730 22.59598 22.59833 22.64430 22.64700 22.66808 22.66960 31.48480 31.52834</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">N N 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="30">-0.281163 -0.281253 -0.360040 -0.360001 -0.390249 -0.390249 -0.342925 -0.342943 -0.688103 -0.688109 0.179444 0.211398 0.211352 0.179543 0.199810 0.198444 0.198363 0.199906 0.193500 0.194234 0.194233 0.193492 0.249888 0.249883 0.208766 0.215757 0.211261 0.211231 0.215744 0.208787</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.031275 -0.031370 0.030801 0.030894 0.008005 0.008020 0.044809 0.044782 -0.052319 -0.052347</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">1.73225410e-03 1.43076958e-03 5.57652430e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.42744828e+02 1.58050072e-01 9.09266320e+01 -1.22278164e+00 1.94734974e+00 8.50531404e+01</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">-8.9389 -0.0008 -0.0004 0.0006 4.5267 19.7526 30.7005 47.5052 50.1321</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">19.7536 47.5039 50.1306 74.2506 95.1916 106.2881 119.8143 131.2602 160.1396 226.5102 229.3768 229.9203 236.7006 355.8735 388.4402 484.0163 505.9767 740.0038 740.5174 786.4338 806.1084 814.3334 838.6816 893.2167 897.6754 936.3475 940.3215 1005.6037 1007.2942 1037.1437 1061.8137 1072.5977 1079.9748 1083.6087 1110.9790 1133.6595 1138.5910 1196.5679 1207.5646 1238.9314 1258.8187 1270.5848 1271.6019 1279.5887 1284.0721 1291.8876 1330.0373 1342.5118 1359.7751 1367.0149 1388.4341 1388.7606 1407.7953 1468.7759 1469.3124 1474.6666 1474.8685 1476.6446 1476.7454 1482.1417 1485.6938 1486.5729 1494.9612 1497.6770 2907.4550 2909.0005 2958.8246 2959.0323 2969.9292 2970.0570 2972.9529 2973.0799 2990.5765 2990.8505 3009.4760 3009.6272 3042.2273 3042.5927 3069.9352 3070.0485 3073.2703 3073.2996 3323.0212 3341.7183</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">7 7 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>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="30">14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">144.16265</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">206.08234 6856.25345 6960.84224</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -0.001 -4.9E-4 0.00102 0.99928 0.03797 4.5E-4 -0.03797 0.99928</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.42029 0.01263 0.01244</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">8.75738 0.26323 0.25927</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">720241.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="84">28.42 68.35 72.13 106.83 136.96 152.92 172.39 188.85 230.40 325.90 330.02 330.80 340.56 512.02 558.88 696.39 727.99 1064.70 1065.44 1131.50 1159.81 1171.64 1206.67 1285.14 1291.55 1347.19 1352.91 1446.84 1449.27 1492.22 1527.71 1543.23 1553.84 1559.07 1598.45 1631.08 1638.18 1721.59 1737.41 1782.54 1811.16 1828.09 1829.55 1841.04 1847.49 1858.74 1913.62 1931.57 1956.41 1966.83 1997.64 1998.11 2025.50 2113.24 2114.01 2121.71 2122.00 2124.56 2124.70 2132.47 2137.58 2138.84 2150.91 2154.82 4183.17 4185.40 4257.08 4257.38 4273.06 4273.24 4277.41 4277.59 4302.77 4303.16 4329.96 4330.18 4377.08 4377.61 4416.95 4417.11 4421.74 4421.79 4781.08 4807.98</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.274326</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.288393</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.289338</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.231616</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-425.434522</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-425.420455</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-425.419510</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-425.477232</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">180.970</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">48.542</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">121.485</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">40.808</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">30.665</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">179.192</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">42.580</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">50.011</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.659</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.919</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.812</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.037</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.550</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.336</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.103</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.928</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.548</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.906</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.884</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.880</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.828</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.563</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.140</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.495</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.006</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.285</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.699</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.237</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.643</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.441383e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.644816</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">45.233860</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.577883e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.761840</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.035537</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.050241</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.931195</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000074454</scalar>
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               </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0044 0.0036 0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0059</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.9192 -65.9314 -65.4163</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3090 -1.4281 3.7896</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5031 -1.5091 -0.9940 1.3090 -1.4281 3.7896</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0574 0.0080 0.0116 -0.0033 -0.0106 0.0101 0.0133 -0.0023 -0.0137 -0.0071</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5611.1614 -221.6638 -125.2019 46.4864 2.1066 0.4790 7.3835 0.8138 2.6821 -965.9908 -937.5363 -50.4644 2.1675 -2.2698 -4.2453</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="41">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:hfenergy" units="nonsi:hartree">-425.7088481</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.958E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.834E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2743256</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2883935</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H20N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0017355 0.0013818 -0.0006614</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="270"
                         units="nonsi:unknown">-0.4643001 0.1154351 0.019974 0.0894264 -0.3075789 -0.0982145 -0.0820357 -0.1491807 -0.1004362 -0.4628291 0.1149472 0.0205383 0.0888589 -0.3072935 -0.0989961 -0.0812799 -0.1499836 -0.1015165 -0.1111991 0.0088072 -0.0100604 0.0801729 0.0671008 -0.0131052 -0.0017993 -0.0268452 0.1794048 -0.1118611 0.0087109 -0.010326 0.0803745 0.0671538 -0.0134176 -0.0017911 -0.0269932 0.1792351 0.3042629 -0.1445784 -0.0187812 -0.2560358 0.2794903 0.0543743 0.0794066 0.0271926 0.3044051 0.3046711 -0.1443165 -0.0194044 -0.2558696 0.2791527 0.05481 0.0784461 0.0272563 0.3045958 0.0457831 -0.0124572 0.0015484 -0.0882884 0.1017083 0.0023447 0.0135274 0.0039775 0.1783136 0.0457958 -0.0125475 0.001402 -0.0883158 0.1017175 0.0024318 0.0131844 0.0039202 0.1783465 -0.0738746 -0.0445326 -0.0000741 0.002172 0.0541105 -0.0004414 -0.0002498 0.0008076 0.0966674 -0.0738797 -0.0446045 -0.0002676 0.0020706 0.0540711 -0.0005555 -0.0006965 0.0007997 0.0966948 0.0417208 0.0119938 -0.0056415 -0.0036375 -0.0448946 0.1179227 -0.0081231 0.1469344 -0.0986796 0.0618529 -0.0006945 -0.0073436 -0.0136631 -0.032582 -0.1078741 -0.0172314 -0.124507 -0.0695355 0.0622379 -0.0003228 -0.0070792 -0.0133859 -0.0323667 -0.1078794 -0.0169981 -0.1244706 -0.0697901 0.0416994 0.0116984 -0.0054048 -0.0039267 -0.0452434 0.1180458 -0.0078648 0.147027 -0.0983837 -0.0124795 0.0224565 0.0062296 0.1136932 -0.1065354 -0.127869 0.0626945 -0.1687319 -0.1105095 0.0330153 -0.0045088 0.0272218 0.0343568 -0.0442631 0.1007098 0.0049534 0.1323379 -0.1022782 0.0332649 -0.0043674 0.0270082 0.0344805 -0.0450061 0.1008629 0.0049493 0.1325199 -0.1015394 -0.0126288 0.0224024 0.0062972 0.1132813 -0.1053796 -0.1279701 0.0630411 -0.1687277 -0.1116088 0.0304169 -0.0214667 0.0256352 0.0068021 -0.0478914 0.1231577 0.0005204 0.1524077 -0.0880147 0.026792 -0.0261854 -0.0271159 0.0030925 -0.0447048 -0.1222575 -0.0040579 -0.150665 -0.0909356 0.0269313 -0.0259616 -0.0268797 0.0033464 -0.0447481 -0.1222977 -0.0037889 -0.1507183 -0.090991 0.0302808 -0.0216036 0.0257436 0.006634 -0.047895 0.1231717 0.0005898 0.1523953 -0.0879698 0.1366423 -0.0010581 -0.0102325 -0.0026702 0.1579416 0.0704058 -0.0471791 0.1562045 -0.0194381 0.1368366 -0.0005507 -0.0106198 -0.0022096 0.1574789 0.070789 -0.0477587 0.1567665 -0.0188118 0.0794943 -0.0001477 -0.0224074 -0.0495201 -0.0181411 0.1240311 0.0262104 0.1389232 -0.0886867 -0.1786426 0.1006918 0.0035458 0.1377324 -0.0000459 -0.0023116 0.0051692 -0.0020446 0.0996626 0.0796166 -0.0039 0.0175787 -0.0536124 -0.0136004 -0.1208507 -0.0317327 -0.1368421 -0.0895671 0.0797997 -0.0033615 0.0181484 -0.0532185 -0.014187 -0.1211305 -0.0310298 -0.1370159 -0.0891029 -0.1788379 0.1006368 0.0027241 0.1376998 0.0000583 -0.001661 0.0041493 -0.001538 0.0996761 0.0794179 -0.0006146 -0.021957 -0.0498408 -0.0176268 0.1237747 0.026775 0.1387937 -0.0892063</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
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</module>
