<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000077628</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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="-1.7843"
                        y3="-0.5324"
                        z3="-0.2403"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.7874"
                        y3="0.5277"
                        z3="-0.2431"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.6560"
                        y3="0.3857"
                        z3="-0.2317"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6560"
                        y3="-0.3933"
                        z3="-0.2338"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.0490"
                        y3="0.2013"
                        z3="-0.2361"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0482"
                        y3="-0.2000"
                        z3="-0.2351"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1443"
                        y3="1.0841"
                        z3="1.0052"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.2096"
                        y3="-0.7867"
                        z3="-0.2960"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.1452"
                        y3="-1.0769"
                        z3="1.0102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.2066"
                        y3="0.7905"
                        z3="-0.2992"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.6962"
                        y3="1.0448"
                        z3="-1.1082"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.6486"
                        y3="1.0124"
                        z3="0.6662"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.6514"
                        y3="-1.0215"
                        z3="0.6630"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.6962"
                        y3="-1.0502"
                        z3="-1.1119"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.1124"
                        y3="0.8370"
                        z3="-1.1286"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.1157"
                        y3="-0.8404"
                        z3="-1.1241"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.7364"
                        y3="-1.1313"
                        z3="-1.0643"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7369"
                        y3="1.1256"
                        z3="-1.0675"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.1660"
                        y3="1.4643"
                        z3="1.1228"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.8982"
                        y3="0.5312"
                        z3="1.9190"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4991"
                        y3="1.9660"
                        z3="0.9426"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.1520"
                        y3="-1.4086"
                        z3="-1.1964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.1686"
                        y3="-0.2578"
                        z3="-0.3214"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.2159"
                        y3="-1.4519"
                        z3="0.5750"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.1683"
                        y3="-1.4522"
                        z3="1.1310"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.8956"
                        y3="-0.5211"
                        z3="1.9213"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.5040"
                        y3="-1.9619"
                        z3="0.9507"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1484"
                        y3="1.4077"
                        z3="-1.2027"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.1667"
                        y3="0.2637"
                        z3="-0.3213"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.2110"
                        y3="1.4598"
                        z3="0.5686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" 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/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s3;s3;s4;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;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-4153.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=000077628.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000077628</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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 5 17 4 6 18 4 11 12 13 14 7 8 15 9 10 16 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4547 1.4621 1.0198 1.4589 1.4558 1.0196 1.5258 1.0974 1.095 1.0949 1.0974 1.5262 1.5254 1.0976 1.5262 1.5255 1.0977 1.0965 1.096 1.0945 1.0958 1.0955 1.096 1.0964 1.096 1.0945 1.0957 1.0954 1.0959</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">3 3 5 4 4 6 1 1 1 4 4 11 2 2 2 3 3 13 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 6 6 6 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 17 17 6 18 18 4 11 12 11 12 12 3 13 14 13 14 14 7 8 15 8 15 15 9 10 16 10 16 16 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">110.7435 109.8162 109.7339 110.8579 109.6897 109.9047 110.1641 110.2386 111.7964 109.696 106.7091 108.1463 110.1535 111.757 110.1449 106.7484 109.7684 108.1857 110.2801 109.4506 109.7711 111.0443 108.8285 107.4133 110.2888 109.443 109.903 111.045 108.7664 107.3419 110.2422 111.8568 112.5039 107.1409 106.0234 108.771 111.0921 110.7488 111.4872 107.5158 107.9899 107.8443 110.2356 111.8665 112.5204 107.1267 106.0141 108.7726 111.1033 110.7427 111.4886 107.507 108.007 107.8289</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="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 5 17 17 17 3 3 3 17 17 17 6 6 6 18 18 18 4 4 4 18 18 18 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 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 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="69">4 11 12 4 11 12 7 8 15 7 8 15 3 13 14 3 13 14 9 10 16 9 10 16 2 13 14 2 13 14 2 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 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="69">179.9041 -58.8943 61.4329 -58.7464 62.4553 -177.2176 -59.5758 177.9795 60.3213 179.0262 56.5814 -61.0768 179.5739 61.0854 -59.202 -58.8718 -177.3603 62.3523 -59.7082 177.8456 60.201 178.8639 56.4176 -61.2269 179.2501 -59.2307 57.8014 57.725 179.2442 -63.7237 -59.2011 62.3181 179.3503 -167.8537 -48.7513 74.0324 -46.3508 72.7516 -164.4647 71.6817 -169.2159 -46.4323 -59.0501 -178.4614 61.4532 178.9625 59.5512 -60.5342 60.0756 -59.3356 -179.4211 -167.7181 -48.6317 74.1735 -46.2184 72.868 -164.3268 71.6888 -169.2248 -46.4195 -59.0869 -178.4905 61.4467 178.9195 59.5159 -60.5469 60.1512 -59.2524 -179.3152</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</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= 4692 LenP2D= 15710.</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= 3.36D-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 11 out of a maximum of 162</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">0.00108 0.00253 0.00313 0.00420 0.00430 0.00478 0.00710 0.00911 0.00936 0.02327 0.02409 0.04308 0.04363 0.04412 0.04589 0.04888 0.04996 0.05535 0.05542 0.05568 0.05583 0.05630 0.05647 0.05665 0.05667 0.05695 0.05697 0.05781 0.06021 0.09056 0.09176 0.11914 0.11978 0.12658 0.12718 0.15530 0.15946 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16036 0.16108 0.16230 0.16525 0.17181 0.17773 0.18559 0.21892 0.22742 0.23317 0.27537 0.29443 0.29793 0.29886 0.30440 0.31006 0.33697 0.33912 0.33947 0.33973 0.34078 0.34092 0.34114 0.34123 0.34128 0.34134 0.34154 0.34194 0.34240 0.34246 0.34279 0.34308 0.34430 0.34622 0.37127 0.37146 0.37731 0.41444 0.44384 0.44445</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.71221626D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00240474 0.00000276 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000182 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.79198 2.81148 1.94818 2.79193 2.81147 1.94814 2.91003 2.12382 2.08623 2.08623 2.12382 2.91928 2.91448 2.11997 2.91932 2.91447 2.11995 2.08949 2.08793 2.08752 2.09304 2.08707 2.08902 2.08950 2.08792 2.08752 2.09304 2.08707 2.08903 2.02779 1.93012 1.92911 2.02790 1.93021 1.92923 1.92683 1.96480 1.91147 1.90555 1.89166 1.86115 1.92685 1.91138 1.96486 1.89171 1.90554 1.86110 1.93187 1.89574 1.93415 1.93388 1.88163 1.88628 1.93191 1.89574 1.93421 1.93382 1.88164 1.88623 1.92792 1.91483 1.95159 1.90150 1.87965 1.88707 1.94344 1.93360 1.92024 1.88162 1.88872 1.89473 1.92794 1.91483 1.95160 1.90153 1.87964 1.88704 1.94344 1.93360 1.92024 1.88163 1.88874 1.89470 -3.13936 -1.00499 1.06227 -0.92236 1.21200 -3.00392 -1.25119 2.90516 0.83556 2.81449 0.68766 -1.38194 -3.14154 1.06007 -1.00712 -0.92421 -3.00578 1.21021 -1.25232 2.90409 0.83451 2.81305 0.68627 -1.38331 3.07633 -1.11340 0.90743 0.90752 3.00098 -1.26138 -1.11333 0.98012 3.00095 -3.11506 -1.01855 1.07506 -1.01078 1.08573 -3.10385 1.05007 -3.13660 -1.04300 -1.05341 3.13580 1.04061 3.10417 1.01020 -1.08500 1.04615 -1.04782 3.14017 -3.11558 -1.01902 1.07454 -1.01131 1.08524 -3.10438 1.04945 -3.13718 -1.04362 -1.05363 3.13557 1.04041 3.10394 1.00995 -1.08521 1.04598 -1.04802 3.14001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">-0.00003 -0.00004 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">-0.00005 -0.00002 -0.00003 -0.00006 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00005 0.00003 0.00011 0.00002 0.00010 0.00010 0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00006 0.00005 -0.00003 0.00003 0.00000 0.00001 -0.00007 0.00006 0.00002 -0.00002 -0.00007 0.00004 -0.00003 -0.00004 0.00005 -0.00005 -0.00004 0.00004 0.00004 0.00004 -0.00003 -0.00004 0.00006 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00005 0.00007 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00068 -0.00062 -0.00070 -0.00046 -0.00039 -0.00048 -0.00119 -0.00115 -0.00111 -0.00138 -0.00134 -0.00130 -0.00074 -0.00076 -0.00066 -0.00049 -0.00051 -0.00041 -0.00112 -0.00108 -0.00112 -0.00136 -0.00133 -0.00137 -0.00030 -0.00030 -0.00038 -0.00036 -0.00037 -0.00044 -0.00030 -0.00030 -0.00038 -0.00113 -0.00104 -0.00112 -0.00112 -0.00103 -0.00111 -0.00116 -0.00108 -0.00116 -0.00003 -0.00003 0.00000 -0.00006 -0.00007 -0.00004 -0.00006 -0.00006 -0.00004 -0.00129 -0.00121 -0.00128 -0.00128 -0.00120 -0.00127 -0.00123 -0.00115 -0.00122 -0.00010 -0.00010 -0.00008 -0.00006 -0.00007 -0.00004 -0.00012 -0.00012 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">-0.00008 -0.00015 -0.00003 -0.00008 -0.00011 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00011 0.00009 0.00003 0.00012 0.00003 0.00002 -0.00003 -0.00005 0.00015 -0.00004 -0.00003 0.00000 -0.00002 0.00018 -0.00006 -0.00005 -0.00005 0.00001 0.00001 0.00007 0.00006 -0.00003 -0.00008 -0.00003 0.00009 0.00004 0.00007 -0.00005 -0.00008 -0.00008 -0.00006 0.00005 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 -0.00004 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00043 -0.00054 -0.00047 -0.00021 -0.00032 -0.00025 -0.00002 -0.00003 -0.00007 -0.00026 -0.00027 -0.00031 -0.00011 -0.00015 -0.00024 0.00005 0.00001 -0.00009 0.00001 -0.00001 0.00002 -0.00015 -0.00017 -0.00014 -0.00049 -0.00032 -0.00036 -0.00037 -0.00020 -0.00024 -0.00034 -0.00017 -0.00021 -0.00003 -0.00006 -0.00002 0.00004 0.00001 0.00006 -0.00006 -0.00009 -0.00005 0.00013 0.00018 0.00016 0.00009 0.00014 0.00012 0.00023 0.00027 0.00026 0.00013 0.00011 0.00015 0.00021 0.00018 0.00023 0.00003 0.00001 0.00005 0.00016 0.00021 0.00019 0.00005 0.00010 0.00008 0.00022 0.00027 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00013 -0.00017 -0.00006 -0.00014 -0.00015 -0.00006 0.00003 0.00001 0.00001 0.00002 0.00001 0.00005 0.00003 0.00000 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00016 0.00012 0.00014 0.00015 0.00012 0.00012 0.00002 -0.00004 0.00013 -0.00003 -0.00003 -0.00006 0.00003 0.00015 -0.00004 -0.00004 -0.00004 -0.00006 0.00007 0.00009 0.00004 -0.00010 -0.00004 -0.00006 0.00005 0.00008 0.00002 -0.00009 -0.00004 -0.00004 -0.00002 0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00004 -0.00005 0.00006 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00004 -0.00005 0.00006 -0.00003 -0.00001 -0.00001 -0.00111 -0.00116 -0.00117 -0.00067 -0.00071 -0.00073 -0.00120 -0.00117 -0.00118 -0.00163 -0.00160 -0.00161 -0.00085 -0.00091 -0.00091 -0.00045 -0.00050 -0.00050 -0.00111 -0.00109 -0.00111 -0.00152 -0.00150 -0.00151 -0.00079 -0.00062 -0.00074 -0.00074 -0.00057 -0.00069 -0.00064 -0.00047 -0.00059 -0.00116 -0.00111 -0.00114 -0.00108 -0.00102 -0.00105 -0.00123 -0.00117 -0.00120 0.00010 0.00015 0.00016 0.00003 0.00007 0.00008 0.00017 0.00021 0.00022 -0.00116 -0.00110 -0.00113 -0.00107 -0.00102 -0.00105 -0.00120 -0.00114 -0.00117 0.00005 0.00010 0.00011 -0.00001 0.00003 0.00004 0.00010 0.00015 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.79185 2.81131 1.94812 2.79179 2.81132 1.94809 2.91007 2.12382 2.08624 2.08625 2.12383 2.91933 2.91451 2.11997 2.91936 2.91450 2.11995 2.08950 2.08792 2.08752 2.09306 2.08706 2.08903 2.08951 2.08791 2.08752 2.09305 2.08706 2.08903 2.02795 1.93024 1.92925 2.02804 1.93033 1.92935 1.92685 1.96476 1.91160 1.90552 1.89164 1.86109 1.92688 1.91153 1.96483 1.89167 1.90550 1.86104 1.93194 1.89583 1.93419 1.93378 1.88159 1.88622 1.93197 1.89583 1.93423 1.93373 1.88161 1.88619 1.92790 1.91484 1.95157 1.90155 1.87966 1.88705 1.94348 1.93355 1.92030 1.88159 1.88872 1.89472 1.92792 1.91485 1.95157 1.90157 1.87964 1.88702 1.94348 1.93355 1.92030 1.88160 1.88874 1.89469 -3.14047 -1.00615 1.06110 -0.92303 1.21129 -3.00464 -1.25239 2.90399 0.83438 2.81286 0.68606 -1.38355 3.14079 1.05916 -1.00803 -0.92466 -3.00628 1.20971 -1.25343 2.90300 0.83341 2.81153 0.68477 -1.38482 3.07554 -1.11402 0.90669 0.90678 3.00041 -1.26207 -1.11397 0.97966 3.00037 -3.11622 -1.01965 1.07392 -1.01186 1.08471 -3.10490 1.04884 -3.13777 -1.04420 -1.05331 3.13595 1.04077 3.10420 1.01027 -1.08491 1.04632 -1.04761 3.14039 -3.11673 -1.02012 1.07341 -1.01238 1.08423 -3.10542 1.04825 -3.13832 -1.04479 -1.05357 3.13567 1.04052 3.10393 1.00998 -1.08516 1.04608 -1.04786 3.14018</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">0.000048 0.000009 0.008114 0.002405</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">-8.327715e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 5 17 4 6 18 4 11 12 13 14 7 8 15 9 10 16 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4775 1.4878 1.0309 1.4774 1.4878 1.0309 1.5399 1.1239 1.104 1.104 1.1239 1.5448 1.5423 1.1218 1.5448 1.5423 1.1218 1.1057 1.1049 1.1047 1.1076 1.1044 1.1055 1.1057 1.1049 1.1047 1.1076 1.1044 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">3 3 5 4 4 6 1 1 1 4 4 11 2 2 2 3 3 13 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 6 6 6 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 17 17 6 18 18 4 11 12 11 12 12 3 13 14 13 14 14 7 8 15 8 15 15 9 10 16 10 16 16 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">116.1836 110.5878 110.5298 116.1899 110.5929 110.5365 110.3992 112.5747 109.5192 109.1798 108.3843 106.6358 110.4003 109.5141 112.5784 108.3871 109.1796 106.6331 110.688 108.618 110.8189 110.8032 107.8095 108.076 110.6905 108.6181 110.8222 110.7995 107.8101 108.0731 110.4617 109.7117 111.8181 108.9481 107.6962 108.1213 111.351 110.7871 110.0218 107.8088 108.2159 108.5603 110.4627 109.7116 111.8183 108.9494 107.6956 108.1194 111.351 110.7871 110.0214 107.8096 108.2171 108.5586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 5 5 17 17 17 3 3 3 17 17 17 6 6 6 18 18 18 4 4 4 18 18 18 1 1 1 11 11 11 12 12 12 1 1 1 8 8 8 15 15 15 1 1 1 7 7 7 15 15 15 2 2 2 10 10 10 16 16 16 2 2 2 9 9 9 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 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 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="68">4 11 12 4 11 12 7 8 15 7 8 15 3 13 14 3 13 14 9 10 16 9 10 16 2 13 14 2 13 14 2 13 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 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="68">-179.8719 -57.5818 60.8638 -52.8474 69.4427 -172.1117 -71.688 166.4536 47.8739 161.2587 39.4003 -79.1795 180.0028 60.7375 -57.7038 -52.9533 -172.2186 69.3401 -71.7524 166.3921 47.814 161.1757 39.3202 -79.258 176.2606 -63.7931 51.9918 51.9972 171.9435 -72.2717 -63.7893 56.157 171.9419 -178.4799 -58.3584 61.5963 -57.9136 62.2079 -177.8374 60.1645 -179.7141 -59.7593 -60.356 179.6683 59.6223 177.8559 57.8801 -62.1658 59.9401 -60.0357 179.9184 -178.5094 -58.3858 61.5667 -57.9439 62.1798 -177.8677 60.129 -179.7473 -59.7949 -60.3684 179.6548 59.6111 177.8427 57.8658 -62.1778 59.93 -60.0469</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.7843"
                                 y3="-0.5324"
                                 z3="-0.2403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.7874"
                                 y3="0.5277"
                                 z3="-0.2431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.6560"
                                 y3="0.3857"
                                 z3="-0.2317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6560"
                                 y3="-0.3933"
                                 z3="-0.2338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.0490"
                                 y3="0.2013"
                                 z3="-0.2361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.0482"
                                 y3="-0.2000"
                                 z3="-0.2351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.1443"
                                 y3="1.0841"
                                 z3="1.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.2096"
                                 y3="-0.7867"
                                 z3="-0.2960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.1452"
                                 y3="-1.0769"
                                 z3="1.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.2066"
                                 y3="0.7905"
                                 z3="-0.2992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.6962"
                                 y3="1.0448"
                                 z3="-1.1082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.6486"
                                 y3="1.0124"
                                 z3="0.6662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.6514"
                                 y3="-1.0215"
                                 z3="0.6630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.6962"
                                 y3="-1.0502"
                                 z3="-1.1119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.1124"
                                 y3="0.8370"
                                 z3="-1.1286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.1157"
                                 y3="-0.8404"
                                 z3="-1.1241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.7364"
                                 y3="-1.1313"
                                 z3="-1.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.7369"
                                 y3="1.1256"
                                 z3="-1.0675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.1660"
                                 y3="1.4643"
                                 z3="1.1228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.8982"
                                 y3="0.5312"
                                 z3="1.9190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4991"
                                 y3="1.9660"
                                 z3="0.9426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.1520"
                                 y3="-1.4086"
                                 z3="-1.1964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.1686"
                                 y3="-0.2578"
                                 z3="-0.3214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.2159"
                                 y3="-1.4519"
                                 z3="0.5750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.1683"
                                 y3="-1.4522"
                                 z3="1.1310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.8956"
                                 y3="-0.5211"
                                 z3="1.9213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5040"
                                 y3="-1.9619"
                                 z3="0.9507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1484"
                                 y3="1.4077"
                                 z3="-1.2027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.1667"
                                 y3="0.2637"
                                 z3="-0.3213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.2110"
                                 y3="1.4598"
                                 z3="0.5686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" 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/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s3;s3;s4;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;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">3.6285729 0.4024003 0.3929592</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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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0169 0.0037 -1.9170</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9170</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.2449 -66.9710 -63.7715</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3942 0.0096 0.0112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4176 -2.3086 0.8910 -2.3942 0.0096 0.0112</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.3430 -0.0354 -3.7757 -0.0453 0.0811 -4.4888 -0.0279 0.0040 -4.0116 -5.3260</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3443.4500 -341.9737 -244.2942 -32.5467 0.1072 5.3512 0.0426 -0.1262 0.0016 -651.0664 -624.8448 -93.5433 0.0254 0.0531 12.9828</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="-1.84414"
                                 y3="-0.40736"
                                 z3="-0.193757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.844099"
                                 y3="0.407221"
                                 z3="-0.195476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.633238"
                                 y3="0.437995"
                                 z3="-0.149557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.633232"
                                 y3="-0.43803"
                                 z3="-0.149315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.146687"
                                 y3="0.311507"
                                 z3="-0.20175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.146761"
                                 y3="-0.31146"
                                 z3="-0.200321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.43206"
                                 y3="0.939286"
                                 z3="1.180609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.257122"
                                 y3="-0.68582"
                                 z3="-0.590191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.432173"
                                 y3="-0.933394"
                                 z3="1.184693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.257076"
                                 y3="0.684414"
                                 z3="-0.592788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.581092"
                                 y3="1.162198"
                                 z3="-1.007408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.638777"
                                 y3="1.0423"
                                 z3="0.774331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.639421"
                                 y3="-1.040977"
                                 z3="0.775456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.580511"
                                 y3="-1.163533"
                                 z3="-1.006032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.140979"
                                 y3="1.138612"
                                 z3="-0.959632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.141347"
                                 y3="-1.141711"
                                 z3="-0.954747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.793435"
                                 y3="-1.072474"
                                 z3="-0.979804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.793803"
                                 y3="1.07003"
                                 z3="-0.983471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.413135"
                                 y3="1.449268"
                                 z3="1.178436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.439641"
                                 y3="0.150138"
                                 z3="1.953884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.666379"
                                 y3="1.685421"
                                 z3="1.45864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.081431"
                                 y3="-1.112932"
                                 z3="-1.596898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.243569"
                                 y3="-0.189265"
                                 z3="-0.601389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.290141"
                                 y3="-1.517638"
                                 z3="0.137153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.413103"
                                 y3="-1.44367"
                                 z3="1.184578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.44006"
                                 y3="-0.140947"
                                 z3="1.954576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.666321"
                                 y3="-1.67811"
                                 z3="1.466045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.081551"
                                 y3="1.107128"
                                 z3="-1.601378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.243632"
                                 y3="0.188037"
                                 z3="-0.601567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.289737"
                                 y3="1.519367"
                                 z3="0.130979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" 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/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s3;s3;s4;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;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 3.777122 0.000000 1.477451 2.477954 0.000000 2.477960 1.477424 1.539923 0.000000 1.487771 4.991708 2.517171 3.853873 0.000000 4.991827 1.487768 3.853914 2.517231 6.324206 0.000000 2.494760 5.478555 3.139115 4.493584 1.544817 6.837560 0.000000 2.461135 6.210914 3.819641 4.916435 1.542276 7.423587 2.541147 0.000000 5.478715 2.494814 4.493161 3.139910 6.837646 1.544838 7.115100 7.895364 0.000000 6.210960 2.461127 4.916538 3.819528 7.423454 1.542269 7.895107 8.623753 2.541103 0.000000 2.172747 2.666604 1.123876 2.184407 2.820467 4.089004 3.600712 4.135509 5.030220 4.879350 0.000000 2.119341 2.740169 1.103985 2.159283 2.788620 4.136775 2.824554 4.235652 4.543610 5.095730 1.786700 0.000000 2.740240 2.119254 2.159320 1.103986 4.137481 2.787668 4.545608 5.095808 2.824627 4.235150 3.085812 2.444142 0.000000 2.666556 2.172768 2.184405 1.123876 4.088351 2.821496 5.030305 4.878917 3.603362 4.135554 2.599682 3.085782 1.786670 0.000000 2.158329 5.096065 2.726876 4.169782 1.121838 6.497303 2.169122 2.170440 7.217872 7.421057 2.560441 3.045804 4.696015 4.376244 0.000000 5.096416 2.158363 4.170286 2.726633 6.497554 1.121831 7.218031 7.421461 2.169143 2.170391 4.378050 4.695630 3.043581 2.561442 6.683376 0.000000 1.030931 4.004539 2.077712 2.642148 2.086160 5.058882 3.376338 2.524095 5.657860 6.312299 2.542498 2.980352 3.000120 2.375837 2.589437 4.935331 0.000000 4.005117 1.030913 2.642993 2.077736 5.059139 2.086225 5.657737 6.312795 3.376226 2.523697 2.376804 3.001347 2.980398 2.541926 4.935317 2.590076 4.178351 0.000000 3.453943 6.490492 4.132053 5.548931 2.191644 7.883728 1.105710 2.776865 8.199145 8.882275 4.420959 3.817684 5.647303 6.044430 2.507235 8.266429 4.228477 6.583597 0.000000 2.732909 5.709970 3.518980 4.621437 2.181426 6.945096 1.104883 2.799897 6.999109 8.124681 4.238492 3.167355 4.409784 5.162214 3.091093 7.310158 3.579288 6.071507 1.799097 0.000000 2.790381 4.971349 2.876809 4.240518 2.207992 6.366497 1.104666 3.514393 6.642708 7.290034 3.271632 2.234514 4.339158 4.973272 2.524339 6.895418 3.783388 5.122093 1.784780 1.788937 0.000000 2.733516 6.275887 4.048483 4.977854 2.202093 7.405373 3.513947 1.107588 8.013971 8.588911 4.216170 4.703150 5.283908 4.699509 2.521905 7.251324 2.370098 6.297618 3.791751 3.822996 4.378295 0.000000 3.430721 7.124297 4.674694 5.899410 2.192579 8.400800 2.780415 1.104431 8.888888 9.540736 4.871344 4.961197 6.101695 5.918855 2.512465 8.446232 3.581435 7.159359 2.557770 3.146232 3.794743 1.787390 0.000000 2.706500 6.437751 4.156879 5.048487 2.183601 7.541636 2.803850 1.105460 7.814910 8.856453 4.716840 4.504635 4.993518 5.015528 3.095024 7.520677 2.771156 6.705685 3.146733 2.608704 3.826554 1.792842 1.794169 0.000000 6.490519 3.454001 5.548525 4.132555 7.883715 2.191681 8.199090 8.882396 1.105715 2.777069 6.044612 5.645337 3.817096 4.423348 8.266195 2.507041 6.583575 4.228458 9.288251 8.049698 7.745023 8.944446 9.900229 8.766358 0.000000 5.710436 2.733185 4.621071 3.520355 6.945479 2.181440 6.999426 8.125229 1.104878 2.799607 5.161511 4.407942 3.169221 4.241214 7.310264 3.091104 6.071886 3.578931 8.050084 6.885856 6.392978 8.374399 9.052111 8.059424 1.799110 0.000000 4.971318 2.790216 4.239711 2.877610 6.366409 2.208015 6.642476 7.290186 1.104667 3.514372 4.973028 4.336215 2.234094 3.275142 6.895112 2.524601 5.122343 3.783344 7.744799 6.392436 6.304846 7.431904 8.310072 7.084072 1.784779 1.788911 0.000000 6.276056 2.733609 4.978429 4.048074 7.405362 2.202086 8.013861 8.588983 3.513917 1.107588 4.700646 5.284854 4.702335 4.215165 7.251053 2.521783 6.297022 2.370015 8.944502 8.374010 7.431869 8.459489 9.467760 8.944111 3.791839 3.822827 4.378300 0.000000 7.124417 3.430710 5.899525 4.674643 8.400747 2.192570 8.888654 9.540864 2.780237 1.104428 5.919553 6.101278 4.960386 4.871861 8.445917 2.512483 7.159069 3.581213 9.900115 9.051574 8.309927 9.467841 10.493986 9.713283 2.557842 3.145627 3.794740 1.787396 0.000000 6.437560 2.706397 5.048143 4.156922 7.541222 2.183594 7.814370 8.856170 2.803885 1.105465 5.014826 4.993170 4.505055 4.716895 7.519971 3.094986 6.704959 2.770125 8.765961 8.058601 7.083630 8.943770 9.712864 9.101525 3.147201 2.608467 3.826453 1.792859 1.794151 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5379913 0.3709287 0.3704468</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= 138 138 138 138 138 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="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="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= 4658 LenP2D= 15544.</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= 4.15D-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= 138 138 138 138 138 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">-425.406205821657</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.501422614720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095216793063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.719787356837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.218364742117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.721969602985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002182246148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724707693071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002738090087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724723903072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016210000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724726398438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002495366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724844483297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118084859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724844800715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724844799013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724844813908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724844814193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724844814224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.724844814230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-425.724844814</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">4.241340616997e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.116164087174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.026631349256e+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=50194015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79090 IEndB=       79090 NGot=   939524096 MDV=   890731622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731622 LenY=   890711581</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">-6.64157736e-03 1.44865091e-03 -7.54189198e-01</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">-0.000277203 -0.001988812 0.010787625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005181757 0.002244044 0.010670917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015961768 -0.007481716 0.001256044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013922086 0.008924577 0.001308774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011113193 -0.007482820 0.007785213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013754673 0.005927335 0.007708217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007216130 0.007811207 0.003185083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004465974 -0.001517611 0.000152857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007576562 -0.007899184 0.003380137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004698502 0.001386664 0.000263061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002434984 0.013634851 -0.010387427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002387729 0.001406433 0.002936417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002443723 -0.001379044 0.002926688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002385196 -0.013501025 -0.010349304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002644437 0.011959569 -0.010481272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002835149 -0.012121476 -0.010483909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887610 -0.009025107 -0.006410710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000964085 0.009090112 -0.006454069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006528443 0.001611235 -0.000356741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003060828 -0.005005639 0.002944376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004516034 0.004177219 0.000610302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000320623 -0.005054098 -0.006010068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005708618 0.003222430 -0.000918788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001985753 -0.003025811 0.004862413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006554737 -0.001637292 -0.000315774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003115055 0.005027802 0.002895678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004508301 -0.004207895 0.000612344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374309 0.005051183 -0.006081354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005790541 -0.003237967 -0.000912072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002028971 0.003090835 0.004875343</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015961768</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006342634</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">-425.737212478422</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737234427542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021949120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737234425460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737234461321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737234462760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737234462824</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">-425.737234462833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-425.737234463</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.234056976994e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.090257930588e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.901843006844e+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=50194015.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79090 IEndB=       79090 NGot=   939524096 MDV=   890731622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731622 LenY=   890711581</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">-13.970190 -13.970178 -9.922286 -9.922271 -9.909674 -9.909583 -9.880165 -9.880145 -9.872864 -9.872860 -0.822016 -0.806744 -0.701506 -0.678203 -0.620349 -0.611696 -0.606287 -0.535528 -0.511158 -0.502391 -0.438028 -0.424497 -0.405758 -0.402751 -0.384707 -0.383708 -0.378973 -0.336626 -0.335009 -0.328545 -0.327557 -0.321194 -0.318166 -0.313153 -0.293850 -0.291329 -0.287878 -0.278895 -0.277129 -0.164569 -0.157942 0.067049 0.075682 0.100526 0.101582 0.111855 0.114571 0.120737 0.120865 0.127130 0.127253 0.151070 0.151264 0.164359 0.166248 0.166835 0.176802 0.180641 0.185920 0.189178 0.192523 0.197881 0.204470 0.214585 0.219458 0.221833 0.222549 0.227928 0.234873 0.258602 0.270149 0.280395 0.292302 0.294300 0.301763 0.317981 0.330961 0.341810 0.343956 0.347776 0.350924 0.369553 0.377541 0.379659 0.398197 0.408828 0.420219 0.438114 0.449047 0.485655 0.487994 0.504931 0.550047 0.562012 0.632562 0.678062 0.693010 0.759634 0.812293 0.825635 0.842360 0.873235 0.914732 0.931569 0.961191 0.963131 0.987477 0.990095 1.006068 1.016485 1.031876 1.053132 1.060232 1.073499 1.084360 1.093576 1.098868 1.118572 1.134180 1.134707 1.152158 1.206071 1.212870 1.259637 1.277801 1.293136 1.321084 1.326911 1.487309 1.577719 22.488388 22.521991 22.575449 22.634099 22.638856 22.650091 22.651888 22.661482 31.519941 31.525132</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">22.049062 22.049098 15.961296 15.961315 15.959134 15.957733 15.956598 15.956611 15.956789 15.956788 1.691340 1.750783 1.405774 1.490583 1.489198 1.332514 1.444817 1.426142 1.358384 1.386741 1.062216 1.076114 1.184832 1.112168 1.075190 1.057167 1.071697 1.106009 1.083817 1.080481 1.077817 1.199645 1.222724 1.115919 1.215532 1.253423 1.300189 1.428854 1.178819 1.589754 1.669778 1.223150 1.076350 1.136369 1.105571 1.061561 1.124566 1.091759 0.972875 1.421112 1.003815 0.847591 1.221962 1.098949 1.555089 1.231079 1.071540 1.113542 1.159270 0.966978 1.162790 1.081706 1.086702 1.257554 1.186967 1.275774 1.354915 1.442660 1.375940 1.564122 1.346577 1.399943 1.622214 1.423791 1.538218 1.506077 1.283096 1.712026 1.091073 1.231478 1.367175 1.683066 1.625197 2.350186 1.716923 2.110777 2.705077 2.518256 2.709532 2.477894 2.572315 2.015914 1.874933 2.171312 2.089917 2.037299 2.067526 2.464347 2.580891 2.591629 2.589631 3.041890 3.100389 2.791770 3.015434 3.130518 2.802013 2.924269 2.830791 2.886005 2.913364 2.629460 2.625098 2.558596 2.617402 2.649916 2.633513 2.665858 2.599704 2.552358 2.631967 2.675071 2.598400 2.674213 2.720250 2.739536 2.722997 2.761526 3.759225 3.509346 57.410825 57.414979 57.411152 57.382410 57.391494 57.391332 57.382027 57.379848 80.073297 80.072548</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.234056976994D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1158.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T09:21:31.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.260309 -0.259901 -0.404667 -0.405434 -0.021899 -0.022184 -0.730343 -0.725214 -0.730462 -0.725622 0.163145 0.245207 0.245176 0.163688 0.183218 0.182537 0.233043 0.233223 0.212833 0.234181 0.228753 0.203663 0.208748 0.230561 0.212781 0.234054 0.228399 0.203547 0.208833 0.230442</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">-9.90958 -9.88016 -9.88015 -9.87286 -9.87286 -0.82202 -0.80674 -0.70151 -0.67820 -0.62035 -0.61170 -0.60629 -0.53553 -0.51116 -0.50239 -0.43803 -0.42450 -0.40576 -0.40275 -0.38471 -0.38371 -0.37897 -0.33663 -0.33501 -0.32855 -0.32756 -0.32119 -0.31817 -0.31315 -0.29385 -0.29133 -0.28788 -0.27890 -0.27713 -0.16457 -0.15794</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.06705 0.07568 0.10053 0.10158 0.11186 0.11457 0.12074 0.12086 0.12713 0.12725 0.15107 0.15126 0.16436 0.16625 0.16683 0.17680 0.18064 0.18592 0.18918 0.19252 0.19788 0.20447 0.21459 0.21946 0.22183 0.22255 0.22793 0.23487 0.25860 0.27015 0.28039 0.29230 0.29430 0.30176 0.31798 0.33096 0.34181 0.34396 0.34778 0.35092 0.36955 0.37754 0.37966 0.39820 0.40883 0.42022 0.43811 0.44905 0.48565 0.48799 0.50493 0.55005 0.56201 0.63256 0.67806 0.69301 0.75963 0.81229 0.82564 0.84236 0.87324 0.91473 0.93157 0.96119 0.96313 0.98748 0.99009 1.00607 1.01648 1.03188 1.05313 1.06023 1.07350 1.08436 1.09358 1.09887 1.11857 1.13418 1.13471 1.15216 1.20607 1.21287 1.25964 1.27780 1.29314 1.32108 1.32691 1.48731 1.57772 22.48839 22.52199 22.57545 22.63410 22.63886 22.65009 22.65189 22.66148 31.51994 31.52513</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">-13.97019 -13.97018 -9.92229 -9.92227 -9.90967 -9.90958 -9.88016 -9.88015 -9.87286 -9.87286 -0.82202 -0.80674 -0.70151 -0.67820 -0.62035 -0.61170 -0.60629 -0.53553 -0.51116 -0.50239 -0.43803 -0.42450 -0.40576 -0.40275 -0.38471 -0.38371 -0.37897 -0.33663 -0.33501 -0.32855 -0.32756 -0.32119 -0.31817 -0.31315 -0.29385 -0.29133 -0.28788 -0.27890 -0.27713 -0.16457 -0.15794 0.06705 0.07568 0.10053 0.10158 0.11186 0.11457 0.12074 0.12086 0.12713 0.12725 0.15107 0.15126 0.16436 0.16625 0.16683 0.17680 0.18064 0.18592 0.18918 0.19252 0.19788 0.20447 0.21459 0.21946 0.22183 0.22255 0.22793 0.23487 0.25860 0.27015 0.28039 0.29230 0.29430 0.30176 0.31798 0.33096 0.34181 0.34396 0.34778 0.35092 0.36955 0.37754 0.37966 0.39820 0.40883 0.42022 0.43811 0.44905 0.48565 0.48799 0.50493 0.55005 0.56201 0.63256 0.67806 0.69301 0.75963 0.81229 0.82564 0.84236 0.87324 0.91473 0.93157 0.96119 0.96313 0.98748 0.99009 1.00607 1.01648 1.03188 1.05313 1.06023 1.07350 1.08436 1.09358 1.09887 1.11857 1.13418 1.13471 1.15216 1.20607 1.21287 1.25964 1.27780 1.29314 1.32108 1.32691 1.48731 1.57772 22.48839 22.52199 22.57545 22.63410 22.63886 22.65009 22.65189 22.66148 31.51994 31.52513</array>
                        <matrix cols="140"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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="x:label"
                               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">1.15938 0.83099 0.83269 0.78209 0.89467 1.00035 1.14272 0.08061 0.23304 0.34785 1.15938 0.83099 0.83267 0.78203 0.89468 1.00115 1.14198 0.08060 0.23410 0.34690 1.17433 0.81422 0.73152 0.62577 0.81681 0.86977 0.94173 0.04550 0.12764 0.23194 1.17433 0.81422 0.73150 0.62587 0.81685 0.86972 0.94176 0.04558 0.12765 0.23197 1.17441 0.81422 0.73483 0.52717 0.79986 0.87387 0.89373 0.00170 0.06434 0.13167 1.17441 0.81422 0.73483 0.52718 0.79983 0.87404 0.89359 0.00169 0.06475 0.13129 1.17427 0.81432 0.72812 0.67189 0.91311 0.91669 0.87329 0.21656 0.22531 0.14144 1.17426 0.81430 0.72529 0.69672 0.89305 0.89708 0.91490 0.19202 0.19470 0.21419 1.17427 0.81432 0.72813 0.67184 0.91309 0.91687 0.87311 0.21653 0.22561 0.14109 1.17426 0.81430 0.72529 0.69673 0.89308 0.89719 0.91477 0.19206 0.19488 0.21401 0.51209 0.32905 0.51607 0.25356 0.51607 0.25361 0.51210 0.32899 0.51505 0.30994 0.51505 0.30992 0.50758 0.25093 0.50758 0.25088 0.51023 0.28803 0.50810 0.26865 0.51303 0.26963 0.51136 0.28459 0.51038 0.27710 0.50814 0.26547 0.51023 0.28805 0.50811 0.26865 0.51303 0.26970 0.51136 0.28457 0.51038 0.27706 0.50814 0.26549</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">-0.304398 -0.304482 -0.379235 -0.379458 -0.015804 -0.015825 -0.674998 -0.716505 -0.674844 -0.716555 0.158863 0.230372 0.230323 0.158917 0.175018 0.175033 0.241490 0.241542 0.201741 0.223253 0.217337 0.204052 0.212522 0.226391 0.201722 0.223243 0.217273 0.204075 0.212560 0.226378</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.64522255e-04 -9.66835805e-04 -7.19054173e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0017 -0.0025 -1.8277</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8277</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.2417 -66.3505 -65.0261</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7387 0.0031 0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.2977 -1.8110 -0.4866 -1.7387 0.0031 0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0176 -0.0999 -5.8469 -0.0082 -0.0327 -6.7296 0.0109 -0.0284 -3.0237 -3.8613</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3658.9364 -304.1516 -305.0687 -2.9749 -0.0303 37.5764 0.0011 -0.1772 -0.0486 -683.0162 -687.0248 -96.1410 -0.0177 0.0055 23.0854</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">-425.7372345</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.024E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.754E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7082708,-1.3464679,-0.3618029,-1.292705,0.0023237,0.0011716</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H20N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0006645 -0.0009668 -0.7190542</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="-1.84413973"
                        y3="-0.40736016"
                        z3="-0.19375719">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011320 0.000055048 -0.000037785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015015 -0.000057463 -0.000031348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000045903 -0.000030142 0.000016193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000048520 0.000027298 0.000018122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000058824 -0.000041496 0.000014467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000055271 0.000038890 0.000011997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007146 0.000004828 0.000006006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001437 0.000004552 0.000006834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000384 -0.000003288 0.000001333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000592 -0.000001715 0.000007396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000759 0.000001299 -0.000006818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011215 0.000002605 -0.000001460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000013580 -0.000001937 0.000001403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000154 -0.000002432 -0.000006051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009089 0.000009725 -0.000004359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005433 -0.000010566 -0.000004055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000610 0.000006908 0.000014110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001343 -0.000004784 0.000012759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002410 0.000004962 -0.000002072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003407 0.000000118 0.000002107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001802 -0.000000209 0.000000679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002439 -0.000002797 -0.000005611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002111 0.000004810 -0.000003094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004902 -0.000001926 -0.000001048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001895 -0.000003407 -0.000003395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003028 0.000000301 0.000003204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000020 -0.000000893 0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003403 0.000002735 -0.000005355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002014 -0.000003946 -0.000003485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005801 0.000002924 -0.000001574</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.84409945"
                        y3="0.40722092"
                        z3="-0.19547613"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.63323759"
                        y3="0.43799475"
                        z3="-0.14955656"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.63323158"
                        y3="-0.43802969"
                        z3="-0.14931506"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.14668658"
                        y3="0.31150705"
                        z3="-0.20174964"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.14676138"
                        y3="-0.31145995"
                        z3="-0.20032064"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.43206028"
                        y3="0.93928606"
                        z3="1.18060864"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.25712248"
                        y3="-0.6858198"
                        z3="-0.59019112"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.43217305"
                        y3="-0.93339431"
                        z3="1.18469334"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.25707587"
                        y3="0.68441368"
                        z3="-0.59278771"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.58109237"
                        y3="1.1621976"
                        z3="-1.00740793"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.63877653"
                        y3="1.04229951"
                        z3="0.77433101"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.63942074"
                        y3="-1.040977"
                        z3="0.77545568"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.58051114"
                        y3="-1.16353253"
                        z3="-1.00603186"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.14097937"
                        y3="1.13861154"
                        z3="-0.95963227"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.14134669"
                        y3="-1.14171064"
                        z3="-0.9547475"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.79343545"
                        y3="-1.07247431"
                        z3="-0.97980443"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7938032"
                        y3="1.0700301"
                        z3="-0.98347134"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.41313547"
                        y3="1.4492676"
                        z3="1.17843641"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.43964072"
                        y3="0.15013793"
                        z3="1.95388423"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.66637881"
                        y3="1.68542068"
                        z3="1.45863994"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.08143112"
                        y3="-1.11293224"
                        z3="-1.59689807"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.24356926"
                        y3="-0.1892654"
                        z3="-0.60138878"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.29014133"
                        y3="-1.51763791"
                        z3="0.13715336"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.41310318"
                        y3="-1.44366958"
                        z3="1.18457771"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.44005991"
                        y3="-0.14094685"
                        z3="1.95457602"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.6663209"
                        y3="-1.67810973"
                        z3="1.46604502"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.08155054"
                        y3="1.10712847"
                        z3="-1.60137757"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.24363222"
                        y3="0.188037"
                        z3="-0.60156657"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.28973724"
                        y3="1.51936723"
                        z3="0.13097899"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" 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/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s3;s3;s4;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000077628</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="-1.84414"
                        y3="-0.40736"
                        z3="-0.19376"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.8441"
                        y3="0.40722"
                        z3="-0.19548"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.63324"
                        y3="0.4380"
                        z3="-0.14956"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.63323"
                        y3="-0.43803"
                        z3="-0.14932"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.14669"
                        y3="0.31151"
                        z3="-0.20175"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.14676"
                        y3="-0.31146"
                        z3="-0.20032"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.43206"
                        y3="0.93929"
                        z3="1.18061"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.25712"
                        y3="-0.68582"
                        z3="-0.59019"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.43217"
                        y3="-0.93339"
                        z3="1.18469"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.25708"
                        y3="0.68441"
                        z3="-0.59279"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.58109"
                        y3="1.1622"
                        z3="-1.00741"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.63878"
                        y3="1.0423"
                        z3="0.77433"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.63942"
                        y3="-1.04098"
                        z3="0.77546"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.58051"
                        y3="-1.16353"
                        z3="-1.00603"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.14098"
                        y3="1.13861"
                        z3="-0.95963"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.14135"
                        y3="-1.14171"
                        z3="-0.95475"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.79344"
                        y3="-1.07247"
                        z3="-0.9798"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7938"
                        y3="1.07003"
                        z3="-0.98347"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.41314"
                        y3="1.44927"
                        z3="1.17844"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.43964"
                        y3="0.15014"
                        z3="1.95388"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.66638"
                        y3="1.68542"
                        z3="1.45864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.08143"
                        y3="-1.11293"
                        z3="-1.5969"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.24357"
                        y3="-0.18927"
                        z3="-0.60139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.29014"
                        y3="-1.51764"
                        z3="0.13715"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4131"
                        y3="-1.44367"
                        z3="1.18458"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.44006"
                        y3="-0.14095"
                        z3="1.95458"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.66632"
                        y3="-1.67811"
                        z3="1.46605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.08155"
                        y3="1.10713"
                        z3="-1.60138"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.24363"
                        y3="0.18804"
                        z3="-0.60157"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.28974"
                        y3="1.51937"
                        z3="0.13098"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" 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/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s3;s3;s4;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;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-26360.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=000077628-Freq.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 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">000077628</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">0.000075 0.000020 0.017923 0.007161</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">-4.776356e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">550.9306970162</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="-1.84414"
                                 y3="-0.40736"
                                 z3="-0.193757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.844099"
                                 y3="0.407221"
                                 z3="-0.195476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.633238"
                                 y3="0.437995"
                                 z3="-0.149557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.633232"
                                 y3="-0.43803"
                                 z3="-0.149315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.146687"
                                 y3="0.311507"
                                 z3="-0.20175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.146761"
                                 y3="-0.31146"
                                 z3="-0.200321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.43206"
                                 y3="0.939286"
                                 z3="1.180609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.257122"
                                 y3="-0.68582"
                                 z3="-0.590191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.432173"
                                 y3="-0.933394"
                                 z3="1.184693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.257076"
                                 y3="0.684414"
                                 z3="-0.592788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.581092"
                                 y3="1.162198"
                                 z3="-1.007408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.638777"
                                 y3="1.0423"
                                 z3="0.774331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.639421"
                                 y3="-1.040977"
                                 z3="0.775456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.580511"
                                 y3="-1.163533"
                                 z3="-1.006032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.140979"
                                 y3="1.138612"
                                 z3="-0.959632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.141347"
                                 y3="-1.141711"
                                 z3="-0.954747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.793435"
                                 y3="-1.072474"
                                 z3="-0.979804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.793803"
                                 y3="1.07003"
                                 z3="-0.983471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.413135"
                                 y3="1.449268"
                                 z3="1.178436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.439641"
                                 y3="0.150138"
                                 z3="1.953884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.666379"
                                 y3="1.685421"
                                 z3="1.45864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.081431"
                                 y3="-1.112932"
                                 z3="-1.596898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.243569"
                                 y3="-0.189265"
                                 z3="-0.601389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.290141"
                                 y3="-1.517638"
                                 z3="0.137153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.413103"
                                 y3="-1.44367"
                                 z3="1.184578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.44006"
                                 y3="-0.140947"
                                 z3="1.954576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.666321"
                                 y3="-1.67811"
                                 z3="1.466045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.081551"
                                 y3="1.107128"
                                 z3="-1.601378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.243632"
                                 y3="0.188037"
                                 z3="-0.601567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.289737"
                                 y3="1.519367"
                                 z3="0.130979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" 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/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s3;s3;s4;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;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 3.777122 0.000000 1.477451 2.477954 0.000000 2.477960 1.477423 1.539924 0.000000 1.487771 4.991708 2.517171 3.853874 0.000000 4.991827 1.487768 3.853914 2.517231 6.324206 0.000000 2.494760 5.478554 3.139114 4.493584 1.544817 6.837559 0.000000 2.461134 6.210913 3.819641 4.916435 1.542275 7.423586 2.541147 0.000000 5.478715 2.494813 4.493161 3.139910 6.837646 1.544838 7.115100 7.895363 0.000000 6.210961 2.461128 4.916538 3.819528 7.423455 1.542269 7.895107 8.623753 2.541103 0.000000 2.172747 2.666604 1.123876 2.184407 2.820468 4.089003 3.600712 4.135509 5.030220 4.879350 0.000000 2.119342 2.740169 1.103986 2.159284 2.788621 4.136775 2.824554 4.235651 4.543611 5.095731 1.786700 0.000000 2.740241 2.119254 2.159321 1.103986 4.137482 2.787667 4.545608 5.095808 2.824626 4.235150 3.085812 2.444143 0.000000 2.666556 2.172769 2.184406 1.123876 4.088351 2.821496 5.030305 4.878917 3.603362 4.135554 2.599682 3.085783 1.786670 0.000000 2.158329 5.096064 2.726876 4.169782 1.121838 6.497302 2.169122 2.170441 7.217871 7.421057 2.560441 3.045803 4.696016 4.376244 0.000000 5.096416 2.158364 4.170287 2.726633 6.497555 1.121831 7.218031 7.421461 2.169143 2.170391 4.378050 4.695631 3.043581 2.561442 6.683376 0.000000 1.030930 4.004538 2.077711 2.642148 2.086160 5.058881 3.376337 2.524095 5.657859 6.312299 2.542498 2.980351 3.000120 2.375837 2.589437 4.935331 0.000000 4.005117 1.030913 2.642992 2.077736 5.059139 2.086225 5.657736 6.312794 3.376226 2.523697 2.376803 3.001347 2.980398 2.541926 4.935316 2.590077 4.178351 0.000000 3.453942 6.490491 4.132053 5.548931 2.191644 7.883728 1.105710 2.776866 8.199145 8.882274 4.420959 3.817683 5.647303 6.044430 2.507234 8.266429 4.228476 6.583596 0.000000 2.732909 5.709969 3.518980 4.621437 2.181426 6.945096 1.104883 2.799896 6.999109 8.124681 4.238492 3.167355 4.409784 5.162214 3.091093 7.310158 3.579288 6.071507 1.799097 0.000000 2.790381 4.971349 2.876809 4.240518 2.207992 6.366497 1.104666 3.514393 6.642708 7.290034 3.271632 2.234514 4.339159 4.973273 2.524338 6.895418 3.783388 5.122093 1.784780 1.788937 0.000000 2.733516 6.275887 4.048482 4.977855 2.202092 7.405373 3.513947 1.107588 8.013971 8.588911 4.216170 4.703150 5.283908 4.699509 2.521906 7.251325 2.370099 6.297618 3.791751 3.822995 4.378295 0.000000 3.430721 7.124296 4.674693 5.899411 2.192578 8.400799 2.780415 1.104432 8.888887 9.540736 4.871344 4.961196 6.101695 5.918855 2.512465 8.446232 3.581436 7.159359 2.557770 3.146231 3.794743 1.787390 0.000000 2.706500 6.437750 4.156879 5.048487 2.183601 7.541635 2.803851 1.105460 7.814910 8.856453 4.716841 4.504635 4.993518 5.015527 3.095024 7.520677 2.771156 6.705684 3.146733 2.608704 3.826554 1.792841 1.794169 0.000000 6.490519 3.454002 5.548526 4.132555 7.883716 2.191681 8.199090 8.882395 1.105715 2.777070 6.044612 5.645338 3.817096 4.423348 8.266195 2.507041 6.583574 4.228458 9.288251 8.049698 7.745023 8.944445 9.900228 8.766358 0.000000 5.710436 2.733186 4.621072 3.520355 6.945480 2.181440 6.999426 8.125228 1.104877 2.799607 5.161511 4.407943 3.169220 4.241215 7.310264 3.091103 6.071886 3.578931 8.050084 6.885856 6.392978 8.374398 9.052110 8.059424 1.799110 0.000000 4.971318 2.790216 4.239712 2.877610 6.366410 2.208015 6.642476 7.290186 1.104667 3.514373 4.973028 4.336216 2.234094 3.275142 6.895112 2.524600 5.122343 3.783344 7.744799 6.392437 6.304846 7.431904 8.310072 7.084071 1.784778 1.788912 0.000000 6.276056 2.733610 4.978429 4.048074 7.405363 2.202087 8.013861 8.588983 3.513917 1.107587 4.700646 5.284855 4.702335 4.215165 7.251053 2.521784 6.297021 2.370016 8.944502 8.374010 7.431870 8.459489 9.467760 8.944111 3.791840 3.822828 4.378300 0.000000 7.124417 3.430711 5.899525 4.674642 8.400747 2.192570 8.888653 9.540864 2.780237 1.104427 5.919553 6.101278 4.960386 4.871861 8.445916 2.512482 7.159069 3.581212 9.900114 9.051574 8.309927 9.467841 10.493986 9.713283 2.557843 3.145627 3.794741 1.787395 0.000000 6.437560 2.706397 5.048143 4.156922 7.541222 2.183594 7.814369 8.856169 2.803884 1.105465 5.014825 4.993170 4.505055 4.716896 7.519970 3.094986 6.704958 2.770124 8.765960 8.058601 7.083630 8.943769 9.712863 9.101524 3.147202 2.608467 3.826453 1.792859 1.794151 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="-1.836525"
                                 y3="-0.208008"
                                 z3="0.439295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.836446"
                                 y3="-0.202815"
                                 z3="-0.441563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.641041"
                                 y3="-0.156874"
                                 z3="-0.427346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.6410"
                                 y3="-0.16359"
                                 z3="0.425702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.151808"
                                 y3="-0.210315"
                                 z3="-0.256039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.151839"
                                 y3="-0.213345"
                                 z3="0.253479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.448365"
                                 y3="1.177042"
                                 z3="-0.867394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.244123"
                                 y3="-0.606897"
                                 z3="0.757955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.448481"
                                 y3="1.166628"
                                 z3="0.881335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.244018"
                                 y3="-0.597657"
                                 z3="-0.765366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.601993"
                                 y3="-1.008845"
                                 z3="-1.159274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.657412"
                                 y3="0.771863"
                                 z3="-1.023973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.658097"
                                 y3="0.756283"
                                 z3="1.035888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.601306"
                                 y3="-1.026142"
                                 z3="1.145096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.161037"
                                 y3="-0.961493"
                                 z3="-1.089205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.161337"
                                 y3="-0.97445"
                                 z3="1.077574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.773893"
                                 y3="-0.999395"
                                 z3="1.097019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.774178"
                                 y3="-0.985437"
                                 z3="-1.1097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.438465"
                                 y3="1.178898"
                                 z3="-1.359626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.44169"
                                 y3="1.943919"
                                 z3="-0.072019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.69623"
                                 y3="1.461158"
                                 z3="-1.624928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.060823"
                                 y3="-1.617004"
                                 z3="1.173691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.239353"
                                 y3="-0.614175"
                                 z3="0.279172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.262116"
                                 y3="0.113704"
                                 z3="1.596079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.438442"
                                 y3="1.162482"
                                 z3="1.373845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.442137"
                                 y3="1.942886"
                                 z3="0.095117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.69618"
                                 y3="1.441889"
                                 z3="1.64197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.060853"
                                 y3="-1.602817"
                                 z3="-1.192981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.239352"
                                 y3="-0.610354"
                                 z3="-0.286924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.261676"
                                 y3="0.132831"
                                 z3="-1.5949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" 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/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s3;s3;s4;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;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">3.5379909 0.3709287 0.3704468</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= 4658 LenP2D= 15544.</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= 4.15D-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= 138 138 138 138 138 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">-425.439179399102</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.527809109269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088629710168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.732221453230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204412343961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.734178095092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001956641862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737163794650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002985699558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737174470581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010675931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737177032797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002562217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737229654274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052621476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737229800152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737229798537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737229810922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737229811067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737229811087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-425.737229811088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-425.737229811</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">4.234057016864e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.090257916768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.901842882547e+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=50194535.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79610 IEndB=       79610 NGot=  4160749568 MDV=  4111956574</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4111956574 LenY=  4111936533</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= 4160749124 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=50123615.</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= 9.21D+01 2.58D+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= 4.94D+00 3.56D-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= 6.75D-03 8.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 9.51D-07 1.37D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 1.83D-11 4.16D-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= 5.40D-16 2.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 396 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 104.91 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">130.776 0.010 90.748 -0.607 -0.018 93.213</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">164.625 0.006 144.343 0.845 -0.060 153.554</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">PT651.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-17T23:35:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-13.97019 -13.97018 -9.92229 -9.92227 -9.90967 -9.90958 -9.88016 -9.88014 -9.87286 -9.87286 -0.82202 -0.80674 -0.70151 -0.67820 -0.62035 -0.61170 -0.60629 -0.53553 -0.51116 -0.50239 -0.43803 -0.42450 -0.40576 -0.40275 -0.38471 -0.38371 -0.37897 -0.33663 -0.33501 -0.32855 -0.32756 -0.32119 -0.31817 -0.31315 -0.29385 -0.29133 -0.28788 -0.27890 -0.27713 -0.16457 -0.15794</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.06705 0.07568 0.10053 0.10158 0.11186 0.11457 0.12074 0.12086 0.12713 0.12725 0.15107 0.15126 0.16436 0.16625 0.16684 0.17680 0.18064 0.18592 0.18918 0.19252 0.19788 0.20447 0.21459 0.21946 0.22183 0.22255 0.22793 0.23487 0.25860 0.27015 0.28039 0.29230 0.29430 0.30176 0.31798 0.33096 0.34181 0.34396 0.34778 0.35092 0.36955 0.37754 0.37966 0.39820 0.40883 0.42022 0.43811 0.44905 0.48565 0.48799 0.50493 0.55005 0.56201 0.63256 0.67806 0.69300 0.75963 0.81229 0.82563 0.84236 0.87323 0.91473 0.93157 0.96119 0.96313 0.98748 0.99010 1.00607 1.01648 1.03188 1.05313 1.06023 1.07350 1.08436 1.09358 1.09887 1.11857 1.13418 1.13471 1.15216 1.20607 1.21287 1.25964 1.27780 1.29313 1.32109 1.32691 1.48731 1.57772 22.48839 22.52199 22.57545 22.63410 22.63886 22.65009 22.65189 22.66148 31.51994 31.52513</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">-0.304410 -0.304500 -0.379231 -0.379462 -0.015747 -0.015758 -0.675040 -0.716525 -0.674864 -0.716577 0.158860 0.230374 0.230327 0.158916 0.175009 0.175019 0.241488 0.241541 0.201749 0.223262 0.217341 0.204053 0.212525 0.226392 0.201725 0.223246 0.217274 0.204074 0.212561 0.226377</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">-0.062922 -0.062959 0.010004 0.009781 0.159261 0.159261 -0.032688 -0.073556 -0.032619 -0.073564</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.49239987e-04 -7.19062745e-01 -4.85998522e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.30775955e+02 9.75581150e-03 9.07476954e+01 -6.06788990e-01 -1.83110318e-02 9.32134857e+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">-3.0288 -0.0003 0.0004 0.0006 2.2488 9.8192 21.9382 42.8809 73.0048</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">21.8504 42.8287 72.9909 91.7688 101.5961 152.4253 187.0208 209.5604 217.0370 236.5723 248.7406 254.3303 335.8513 360.9535 402.7895 423.2704 458.1989 491.1679 510.5122 659.4598 667.2021 817.2648 822.8194 828.9114 916.0497 916.3255 938.3196 948.2856 950.5267 967.9586 1053.2167 1081.1055 1089.4455 1101.3265 1138.8475 1154.1068 1162.7295 1168.2259 1183.9334 1195.1684 1210.1413 1266.0842 1292.1275 1317.2486 1331.7118 1336.1679 1343.2116 1370.5360 1372.9106 1387.2340 1387.8682 1391.2544 1448.2909 1449.8633 1467.2221 1467.5814 1469.1301 1469.9831 1477.2715 1478.4046 1484.7894 1488.8336 1492.8570 1498.8802 2812.2626 2819.3013 2832.7267 2833.2834 2972.3297 2972.4357 2981.3934 2981.5537 3040.4548 3055.4376 3064.3930 3064.6100 3076.7777 3077.1034 3084.5269 3084.5890 3089.6609 3089.7055 3414.1277 3414.6393</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">2.5246 3.0926 3.1913 1.6703 3.1424 1.9727 2.1776 1.0563 1.4430 2.3919 1.0939 1.1800 2.8415 2.1968 2.2597 2.3799 2.1299 2.7900 2.4714 1.5058 1.3741 2.2617 1.1864 2.4405 1.1892 1.1796 1.7583 1.3971 1.5232 1.9097 3.3972 1.6502 2.5081 2.3625 1.9041 2.3076 2.0321 1.7744 2.0211 2.1377 1.4604 1.1317 1.1903 1.3467 1.3987 1.4224 1.3932 1.2411 1.2466 1.2749 1.2239 1.3851 1.1536 1.1341 1.0712 1.0629 1.0979 1.0782 1.0802 1.0968 1.0670 1.0583 1.0609 1.0865 1.0726 1.0727 1.0808 1.0806 1.0362 1.0362 1.0353 1.0353 1.0827 1.0897 1.0983 1.0981 1.0990 1.0989 1.1001 1.1001 1.0996 1.0997 1.0737 1.0737</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0007 0.0033 0.0100 0.0083 0.0191 0.0270 0.0449 0.0273 0.0400 0.0789 0.0399 0.0450 0.1888 0.1686 0.2160 0.2512 0.2635 0.3966 0.3795 0.3858 0.3604 0.8900 0.4732 0.9880 0.5880 0.5836 0.9121 0.7402 0.8108 1.0542 2.2203 1.1364 1.7539 1.6883 1.4550 1.8109 1.6186 1.4268 1.6691 1.7991 1.2601 1.0688 1.1709 1.3768 1.4615 1.4962 1.4810 1.3736 1.3844 1.4455 1.3889 1.5796 1.4257 1.4046 1.3587 1.3488 1.3962 1.3727 1.3890 1.4124 1.3860 1.3822 1.3930 1.4382 4.9978 5.0237 5.1099 5.1109 5.3936 5.3941 5.4221 5.4226 5.8969 5.9940 6.0766 6.0761 6.1297 6.1303 6.1667 6.1668 6.1848 6.1850 7.3738 7.3763</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0555 0.1251 0.6794 4.3281 1.6664 3.0809 0.2761 0.4308 0.0022 0.1451 0.2595 0.4371 0.9541 0.0103 0.1077 0.1749 29.6700 14.0143 0.3395 140.2607 20.5407 7.2161 0.4729 1.0163 6.3738 1.5601 0.3869 0.0014 1.5294 0.0490 0.6084 22.2148 15.7829 2.7708 2.3137 52.8716 23.5561 1.1699 0.7353 72.0561 3.5596 18.1640 13.5898 0.1989 49.8672 6.0601 38.4923 26.7264 22.0988 5.8100 37.5747 8.8684 18.9571 30.2851 7.0710 1.3256 0.0014 5.5189 3.3006 18.1244 1.0785 12.3739 2.3743 16.5512 138.7152 42.9154 161.5774 120.3266 47.6708 28.3610 19.8840 21.8765 12.3407 31.5356 11.0024 80.8547 78.4073 1.6911 33.0524 2.8047 42.6607 93.4037 1.9877 5.5302</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" 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>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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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">510.10340 4865.46604 4871.79588</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 8.3E-4 0.0 1.0 0.00101 -8.3E-4 -0.00101 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.16980 0.01780 0.01778</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.53799 0.37093 0.37045</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.273475</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.288227</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.232238</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-425.463755</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-425.449947</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-425.449003</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-425.504992</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">180.273</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">49.868</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">117.839</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <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">30.870</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">178.495</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">43.906</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">46.160</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">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.459</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.071</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.622</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.423</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.900</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.642</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.257</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.048</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.984</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.829</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.739</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.755</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.700</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.717</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.232</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.735</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.553</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.118</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.420</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.343</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.270</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.681</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.866</scalar>
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                     <list cmlx:templateRef="totalv0">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.967678</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.680353e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.832734</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.035537</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.124475e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.095082</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.034446</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000077628</scalar>
                  </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">0.0017 -1.8277 -0.0124</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8277</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.1806 -64.9866 -66.4117</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0105 1.6637 0.0089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3457 -0.4603 -1.8854 -0.0105 1.6637 0.0089</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0206 -3.7413 -0.0496 -0.0506 -5.9183 -0.0435 0.0574 -2.4466 0.0076 3.9072</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3657.6878 -304.8605 -302.5762 -0.2003 31.9257 0.2224 -0.0985 -6.0944 0.1257 -687.5290 -684.4321 -95.4420 -0.0130 -12.5140 -0.1123</array>
                  </list>
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                  <bond atomRefs2="a9 a27" order="S"/>
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                  <bond atomRefs2="a10 a30" 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/c1-7(2)9-5-6-10-8(3)4/h7-10H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s5;s6;s6;s3;s3;s4;s4;s5;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
