<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210912</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.5240"
                        y3="0.04219"
                        z3="-0.1242"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.16575"
                        y3="-0.73519"
                        z3="-0.06266"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.10991"
                        y3="0.50296"
                        z3="0.00587"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.28872"
                        y3="-0.31124"
                        z3="-0.01374"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.45979"
                        y3="-1.71839"
                        z3="1.07602"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.73775"
                        y3="1.54061"
                        z3="-1.06599"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.80037"
                        y3="0.3987"
                        z3="1.08429"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.14446"
                        y3="-0.64014"
                        z3="-1.07635"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.14519"
                        y3="0.77462"
                        z3="1.1157"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.48999"
                        y3="-0.2631"
                        z3="-1.04089"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.99382"
                        y3="0.44581"
                        z3="0.05345"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.36017"
                        y3="-1.26252"
                        z3="-1.0314"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.01634"
                        y3="0.97475"
                        z3="1.01919"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.82887"
                        y3="-2.61007"
                        z3="1.00276"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.29009"
                        y3="-1.27044"
                        z3="2.06091"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.51063"
                        y3="-2.03981"
                        z3="1.05129"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.71448"
                        y3="1.91153"
                        z3="-0.92004"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.78019"
                        y3="1.12431"
                        z3="-2.07712"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.39922"
                        y3="2.4114"
                        z3="-1.03389"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.68011"
                        y3="-0.42232"
                        z3="-1.01321"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.16197"
                        y3="0.83146"
                        z3="-0.08623"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.14781"
                        y3="0.65388"
                        z3="1.9171"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.76379"
                        y3="-1.19358"
                        z3="-1.9322"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.53422"
                        y3="1.3241"
                        z3="1.97118"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.14699"
                        y3="-0.52389"
                        z3="-1.86875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.04061"
                        y3="0.73865"
                        z3="0.08011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C10H15N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.1137</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/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,9,10,7,8,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s4;s7;s8;s9s10;s2;s3;s5;s5;s5;s6;s6;s6;s1;s1;s7;s8;s9;s10;s11;/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-22058.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=000210912.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210912</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 20 21 3 4 5 12 6 13 7 8 14 15 16 17 18 19 9 22 10 23 11 24 11 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4929 1.0151 1.0156 1.5586 1.5158 1.5329 1.12 1.5376 1.1217 1.4041 1.4034 1.0948 1.0952 1.0992 1.0982 1.0943 1.094 1.3967 1.0884 1.3978 1.088 1.3988 1.0886 1.3978 1.0886 1.0873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 20 3 3 3 4 4 5 1 1 1 2 2 6 2 2 7 2 2 2 14 14 15 3 3 3 17 17 18 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">20 21 21 4 5 12 5 12 12 2 6 13 6 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">111.2962 110.6035 106.9632 110.9574 111.1417 107.8734 109.8453 109.0368 107.8924 108.952 112.1363 106.7105 111.029 108.864 109.0099 121.0855 119.6769 119.2359 111.2329 112.0831 110.7468 107.6991 108.1363 106.7364 111.1514 112.2106 111.738 106.7046 106.8965 107.8467 120.3005 119.8985 119.8004 120.3003 120.0977 119.6018 120.2505 119.8412 119.9083 120.2385 119.8051 119.9563 119.6742 120.1415 120.1843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">20 20 20 21 21 21 4 4 4 5 5 5 12 12 12 3 3 5 5 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 13 13 13 2 2 8 8 2 2 7 7 4 4 22 22 4 4 23 23 7 7 24 24 8 8 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">2 6 13 2 6 13 1 6 13 1 6 13 1 6 13 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-61.03 62.2883 -178.4184 -179.7862 -56.4679 62.8254 176.7884 52.812 -67.197 -60.6723 175.3513 55.3423 57.4146 -66.5618 173.4292 59.9907 -120.4968 -63.2972 116.2153 178.6648 -1.8227 177.3952 -61.9667 57.1114 -59.4252 61.213 -179.7089 59.3198 179.9579 -60.964 176.6881 -63.9138 57.3632 -61.1692 58.2289 179.5059 58.7529 178.1511 -60.5719 179.6356 -0.098 0.121 -179.6126 -179.5941 0.222 -0.0725 179.7435 -0.0488 -179.9433 179.685 -0.2095 -0.0485 179.8967 -179.8654 0.0798 -0.0728 -179.9507 179.8217 -0.0562 0.1213 179.9991 -179.8238 0.054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4656 NPrTT= 23281 LenC2= 4486 LenP2D= 15811.</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= 9.11D-04 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 7 out of a maximum of 144</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="72">0.00178 0.00270 0.00307 0.00448 0.00567 0.01444 0.02061 0.02078 0.02088 0.02105 0.02111 0.02116 0.02118 0.02121 0.02647 0.03716 0.04291 0.04829 0.05321 0.05384 0.05416 0.05562 0.05685 0.05974 0.06190 0.13787 0.15753 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16019 0.16058 0.16198 0.16251 0.17213 0.17770 0.18526 0.21998 0.22025 0.22979 0.23525 0.24851 0.28270 0.29098 0.29415 0.31493 0.31533 0.32050 0.33601 0.33715 0.33990 0.34282 0.34310 0.34410 0.34818 0.34974 0.34996 0.35028 0.35136 0.36682 0.41568 0.41944 0.44465 0.45090 0.45269 0.45810 0.46249 0.48592</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.51980879D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00046476 0.00000020</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000042</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">2.80935 1.94374 1.93980 2.96095 2.89098 2.93056 2.10202 2.93324 2.09621 2.68533 2.67926 2.08811 2.09042 2.08352 2.08710 2.09396 2.09050 2.66794 2.07325 2.67279 2.07380 2.67456 2.07170 2.67049 2.07153 2.07089 1.95999 1.97570 1.93095 1.96352 1.93844 1.85680 1.93932 1.87905 1.88194 1.89902 1.97077 1.85711 1.95646 1.87925 1.89645 2.11164 2.11064 2.06082 1.93559 1.93527 1.91233 1.87908 1.91608 1.88454 1.95658 1.92497 1.92620 1.88088 1.88889 1.88414 2.11235 2.08810 2.08272 2.11510 2.07985 2.08823 2.09878 2.09166 2.09274 2.09619 2.09204 2.09496 2.08311 2.09961 2.10046 -1.18183 1.00207 3.08100 2.89927 -1.20001 0.87891 3.09349 0.90123 -1.18366 -1.00336 3.08756 1.00267 1.04006 -1.15220 3.04609 1.08708 -2.06811 -1.09877 2.02923 3.12730 -0.02789 3.01120 -1.18527 0.89324 -1.07216 1.01456 3.09307 0.98321 3.06992 -1.13475 3.06517 -1.12211 0.95824 -1.06561 1.03030 3.11065 1.00918 3.10509 -1.09775 3.13200 -0.00609 0.00363 -3.13446 -3.12824 0.01082 0.00015 3.13921 -0.00406 3.14001 3.13404 -0.00507 -0.00351 3.13854 3.14063 -0.00050 0.00063 -3.13882 3.13975 0.00030 0.00309 -3.14064 -3.13896 0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">0.00002 0.00002 -0.00001 -0.00007 -0.00002 -0.00004 0.00000 -0.00007 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">0.00004 0.00004 0.00003 -0.00006 0.00001 -0.00003 -0.00001 -0.00005 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00006 -0.00007 -0.00001 0.00001 -0.00013 0.00002 0.00001 0.00008 0.00002 -0.00015 0.00001 0.00003 0.00000 0.00003 0.00007 0.00000 -0.00005 0.00005 0.00005 0.00012 0.00005 0.00001 -0.00017 -0.00007 -0.00001 0.00007 0.00006 -0.00007 -0.00008 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00029 0.00019 0.00031 0.00030 0.00020 0.00031 0.00027 0.00036 0.00026 0.00019 0.00028 0.00017 0.00016 0.00025 0.00014 -0.00010 -0.00019 0.00006 -0.00004 -0.00002 -0.00011 0.00036 0.00048 0.00051 0.00028 0.00040 0.00043 0.00039 0.00051 0.00054 0.00035 0.00031 0.00043 0.00017 0.00013 0.00024 0.00026 0.00022 0.00033 -0.00010 -0.00004 -0.00001 0.00005 0.00009 0.00004 0.00000 -0.00005 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00005 -0.00004 -0.00004 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">0.00000 -0.00005 -0.00008 -0.00006 -0.00004 -0.00015 -0.00001 -0.00019 -0.00002 -0.00005 -0.00003 0.00006 0.00007 0.00001 0.00008 0.00006 0.00003 -0.00001 0.00001 -0.00006 0.00003 -0.00006 0.00002 -0.00001 0.00001 0.00002 0.00004 0.00015 0.00019 -0.00004 0.00001 -0.00010 0.00003 -0.00004 0.00013 -0.00002 0.00013 0.00015 -0.00014 -0.00024 0.00011 0.00003 -0.00002 0.00000 0.00000 -0.00012 0.00026 0.00004 0.00001 -0.00020 0.00012 0.00000 -0.00009 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00114 -0.00124 -0.00093 -0.00156 -0.00166 -0.00135 -0.00004 -0.00010 0.00000 -0.00002 -0.00007 0.00002 0.00009 0.00003 0.00013 -0.00026 0.00000 -0.00027 -0.00002 -0.00043 -0.00017 0.00054 0.00051 0.00035 0.00052 0.00049 0.00033 0.00058 0.00055 0.00039 0.00029 0.00034 0.00026 0.00026 0.00031 0.00023 -0.00004 0.00000 -0.00008 0.00004 -0.00006 -0.00020 -0.00031 0.00001 -0.00001 0.00026 0.00024 0.00003 0.00002 0.00013 0.00012 -0.00014 -0.00010 -0.00012 -0.00008 0.00009 0.00005 0.00010 0.00006 -0.00004 0.00001 -0.00008 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">0.00004 -0.00001 -0.00004 -0.00012 -0.00004 -0.00018 -0.00002 -0.00024 0.00000 -0.00005 0.00001 0.00007 0.00006 0.00004 0.00011 0.00006 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00003 0.00002 0.00002 0.00010 0.00009 0.00019 -0.00003 -0.00011 -0.00008 0.00004 0.00004 0.00015 -0.00017 0.00014 0.00018 -0.00013 -0.00020 0.00018 0.00003 -0.00007 0.00004 0.00005 0.00000 0.00031 0.00005 -0.00016 -0.00026 0.00011 0.00007 -0.00004 -0.00009 -0.00007 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00001 -0.00085 -0.00105 -0.00063 -0.00126 -0.00146 -0.00103 0.00023 0.00027 0.00025 0.00018 0.00021 0.00020 0.00025 0.00029 0.00027 -0.00035 -0.00019 -0.00021 -0.00005 -0.00045 -0.00029 0.00090 0.00099 0.00086 0.00080 0.00089 0.00077 0.00097 0.00106 0.00093 0.00065 0.00065 0.00069 0.00043 0.00043 0.00047 0.00021 0.00022 0.00025 -0.00005 -0.00010 -0.00021 -0.00026 0.00010 0.00003 0.00026 0.00019 0.00005 0.00004 0.00010 0.00009 -0.00016 -0.00010 -0.00008 -0.00003 0.00006 0.00001 0.00007 0.00002 -0.00001 0.00004 -0.00006 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">2.80939 1.94373 1.93976 2.96083 2.89094 2.93038 2.10200 2.93301 2.09621 2.68527 2.67927 2.08818 2.09048 2.08356 2.08720 2.09402 2.09053 2.66797 2.07326 2.67277 2.07381 2.67452 2.07172 2.67052 2.07154 2.07091 1.96009 1.97579 1.93114 1.96349 1.93833 1.85672 1.93936 1.87909 1.88210 1.89885 1.97092 1.85729 1.95633 1.87905 1.89663 2.11167 2.11057 2.06087 1.93564 1.93527 1.91264 1.87913 1.91593 1.88428 1.95669 1.92504 1.92616 1.88079 1.88882 1.88415 2.11235 2.08808 2.08275 2.11506 2.07986 2.08826 2.09876 2.09168 2.09274 2.09618 2.09207 2.09493 2.08314 2.09959 2.10045 -1.18268 1.00102 3.08037 2.89801 -1.20147 0.87788 3.09372 0.90150 -1.18341 -1.00319 3.08777 1.00286 1.04031 -1.15191 3.04636 1.08673 -2.06830 -1.09898 2.02918 3.12685 -0.02818 3.01210 -1.18428 0.89410 -1.07135 1.01545 3.09384 0.98418 3.07098 -1.13382 3.06581 -1.12146 0.95893 -1.06518 1.03073 3.11111 1.00939 3.10530 -1.09750 3.13195 -0.00619 0.00342 -3.13472 -3.12813 0.01085 0.00041 3.13939 -0.00400 3.14006 3.13415 -0.00498 -0.00367 3.13844 3.14055 -0.00053 0.00069 -3.13881 3.13982 0.00032 0.00309 -3.14060 -3.13902 0.00048</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">0.000072 0.000015 0.002652 0.000465</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.014700e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 20 21 3 4 5 12 6 13 7 8 14 15 16 17 18 19 9 22 10 23 11 24 11 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4866 1.0286 1.0265 1.5669 1.5298 1.5508 1.1123 1.5522 1.1093 1.421 1.4178 1.105 1.1062 1.1025 1.1044 1.1081 1.1062 1.4118 1.0971 1.4144 1.0974 1.4153 1.0963 1.4132 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 3 20 3 3 3 4 4 5 1 1 1 2 2 6 2 2 7 2 2 2 14 14 15 3 3 3 17 17 18 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">20 21 21 4 5 12 5 12 12 2 6 13 6 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 9 22 22 10 23 23 11 24 24 11 25 25 10 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">112.2993 113.1995 110.6353 112.5013 111.0643 106.387 111.1151 107.6616 107.8275 108.8056 112.9169 106.4044 112.0971 107.6732 108.6583 120.9882 120.9309 118.0765 110.9013 110.8826 109.5686 107.6636 109.7835 107.9761 112.1039 110.2925 110.3631 107.7665 108.2256 107.9531 121.0289 119.6394 119.3313 121.1862 119.1669 119.6468 120.2515 119.8432 119.9052 120.1027 119.8649 120.0324 119.3537 120.2986 120.3476</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">20 20 20 21 21 21 4 4 4 5 5 5 12 12 12 3 3 5 5 12 12 3 3 3 4 4 4 12 12 12 1 1 1 2 2 2 13 13 13 2 2 8 8 2 2 7 7 4 4 22 22 4 4 23 23 7 7 24 24 8 8 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">2 6 13 2 6 13 1 6 13 1 6 13 1 6 13 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 9 22 9 22 10 23 10 23 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-67.7139 57.4146 176.5281 166.1159 -68.7556 50.3579 177.244 51.6369 -67.8189 -57.4886 176.9044 57.4486 59.591 -66.0161 174.5281 62.2849 -118.494 -62.9549 116.2662 179.1809 -1.598 172.5292 -67.9109 51.1791 -61.43 58.1298 177.2199 56.3336 175.8935 -65.0165 175.6212 -64.292 54.9031 -61.0551 59.0318 178.2268 57.8216 177.9084 -62.8965 179.4505 -0.3488 0.2077 -179.5915 -179.2347 0.6201 0.0085 179.8633 -0.2324 179.9094 179.5674 -0.2907 -0.2011 179.8252 179.9448 -0.0289 0.0363 -179.841 179.8944 0.0171 0.1773 -179.9455 -179.849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.523999"
                                 y3="0.042193"
                                 z3="-0.124199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.165749"
                                 y3="-0.735187"
                                 z3="-0.062658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.10991"
                                 y3="0.502964"
                                 z3="0.005871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.288717"
                                 y3="-0.311243"
                                 z3="-0.013737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.459791"
                                 y3="-1.718386"
                                 z3="1.076018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.737749"
                                 y3="1.540609"
                                 z3="-1.065993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.800367"
                                 y3="0.398699"
                                 z3="1.084286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.144464"
                                 y3="-0.640137"
                                 z3="-1.076346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.145194"
                                 y3="0.774624"
                                 z3="1.115702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.489993"
                                 y3="-0.263096"
                                 z3="-1.040892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.993815"
                                 y3="0.445813"
                                 z3="0.053446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.360168"
                                 y3="-1.262518"
                                 z3="-1.031404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.016339"
                                 y3="0.97475"
                                 z3="1.01919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.828871"
                                 y3="-2.610068"
                                 z3="1.002755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.29009"
                                 y3="-1.270437"
                                 z3="2.060913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.510628"
                                 y3="-2.03981"
                                 z3="1.051291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.714481"
                                 y3="1.91153"
                                 z3="-0.920043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.780191"
                                 y3="1.124311"
                                 z3="-2.077116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.399217"
                                 y3="2.4114"
                                 z3="-1.033889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.680112"
                                 y3="-0.422317"
                                 z3="-1.013212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.161974"
                                 y3="0.831455"
                                 z3="-0.086225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.14781"
                                 y3="0.653879"
                                 z3="1.917099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.76379"
                                 y3="-1.19358"
                                 z3="-1.932203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.534218"
                                 y3="1.324095"
                                 z3="1.971181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.146986"
                                 y3="-0.523889"
                                 z3="-1.868746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.040612"
                                 y3="0.738647"
                                 z3="0.080113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.1137</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,9,10,7,8,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s4;s7;s8;s9s10;s2;s3;s5;s5;s5;s6;s6;s6;s1;s1;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.483838 0.000000 1.492942 1.558574 0.000000 3.830656 1.515781 2.533126 0.000000 2.966667 1.532881 2.549954 2.494974 0.000000 2.514541 2.552080 1.537564 2.939926 3.909798 0.000000 4.504184 2.542988 3.105409 1.404086 3.096842 3.517057 0.000000 4.813180 2.524615 3.615083 1.403429 3.546468 3.614265 2.421965 0.000000 5.849236 3.824971 4.405841 2.429248 4.383217 4.519267 1.396734 2.794295 0.000000 6.091111 3.813694 4.779296 2.429605 4.711684 4.596497 2.794493 1.397807 2.417984 0.000000 6.532715 4.325530 5.104267 2.809840 5.056087 4.983916 2.424060 2.424008 1.398807 1.397843 0.000000 2.684671 1.119976 2.180591 2.158562 2.158464 2.828654 3.450174 2.581193 4.587764 3.977773 4.801298 0.000000 2.109512 2.194945 1.121674 2.834431 2.750628 2.178485 2.875744 4.121869 4.167460 5.107174 5.129725 3.104974 0.000000 3.945659 2.182606 3.510813 2.750792 1.094771 4.725875 3.422535 3.478123 4.507101 4.549684 4.985231 2.497192 3.776410 0.000000 3.389404 2.193515 2.835534 2.777923 1.095205 4.228465 2.847776 4.020787 4.108147 4.992490 5.032622 3.093121 2.579436 1.768342 0.000000 2.596812 2.179822 2.778341 3.458115 1.099174 4.230796 4.112190 4.454842 5.440760 5.704398 6.121512 2.503070 3.054983 1.776473 1.760961 0.000000 3.467157 2.818486 2.188286 2.601637 4.209042 1.098163 2.932705 3.160872 3.689791 3.874565 4.104567 3.240971 2.516548 4.914782 4.397993 4.767115 0.000000 2.832972 2.809504 2.198550 3.255569 4.257445 1.094292 4.144907 3.559273 5.071983 4.607942 5.271697 2.639486 3.108898 4.933174 4.806069 4.509116 1.759054 0.000000 2.775934 3.516496 2.192471 3.959607 4.731740 1.094005 4.333009 4.676682 5.286913 5.572912 5.842142 3.818023 2.534895 5.641724 4.935979 4.916671 1.761013 1.768647 0.000000 1.015128 2.706190 2.088111 4.094251 3.312779 2.761999 5.014804 4.829903 6.316576 6.172221 6.814155 2.467470 2.974995 4.120674 3.985192 2.871611 3.774982 2.670889 3.109835 0.000000 1.015573 3.381166 2.080229 4.595614 3.892851 2.709190 5.116855 5.595016 6.420921 6.808678 7.167534 3.623286 2.417897 4.913200 4.156425 3.502149 3.707698 3.118061 2.549825 1.632005 0.000000 4.245379 2.752159 2.961903 2.163202 2.986543 3.638744 1.088359 3.410060 2.155542 3.882831 3.408260 3.826257 2.364897 3.527503 2.406498 3.882380 3.220964 4.460073 4.276045 4.939424 4.755952 0.000000 4.814680 2.725517 3.859086 2.164422 3.777450 3.805760 3.411143 1.087981 3.882245 2.154069 3.406380 2.308114 4.597988 3.627256 4.491025 4.509895 3.584893 3.444627 4.879289 4.603005 5.636626 4.313892 0.000000 6.537269 4.697542 5.109268 3.414162 5.100011 5.246047 2.156196 3.882917 1.088624 3.404954 2.158777 5.556287 4.662177 5.265535 4.622227 6.132905 4.388428 5.919691 5.878049 7.111572 7.022436 2.479326 4.970866 0.000000 6.918521 4.680415 5.674819 3.414085 5.596504 5.363506 3.883064 2.156735 3.405386 1.088575 2.158380 4.643399 6.102952 5.329643 5.973876 6.544710 4.662856 5.199717 6.330346 6.881244 7.644294 4.971400 2.476315 4.305295 0.000000 7.599351 5.412833 6.155484 3.897152 6.106003 5.945263 3.409269 3.409709 2.160173 2.159759 1.087312 5.865881 6.133862 5.981390 6.031283 7.182044 4.998687 6.219656 6.746147 7.883703 8.204797 4.305300 4.303543 2.487591 2.488095 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1312172 0.6703445 0.6385778</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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">4   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">5   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">6   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">7   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">8   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">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <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  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">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>
                     </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   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.15940 0.83100 0.84328 0.78881 0.91676 1.05192 1.09170 0.19406 0.30871 0.35183 1.17431 0.81401 0.72325 0.61359 0.86385 0.86691 0.89908 0.05693 0.06471 0.13750 1.17443 0.81415 0.73208 0.55699 0.78283 0.87067 0.90821 0.03583 0.08309 0.17217 1.17439 0.81390 0.75719 0.38844 0.90670 0.79536 0.88942 -0.14707 0.09264 -0.20753 1.17422 0.81427 0.72577 0.69244 0.94050 0.89864 0.88310 0.23431 0.20064 0.16472 1.17424 0.81425 0.72662 0.68219 0.92931 0.89941 0.89369 0.24654 0.18215 0.17561 1.17433 0.81400 0.75067 0.52733 0.92421 0.81157 0.90234 0.10505 0.20564 0.18640 1.17436 0.81402 0.75265 0.53616 0.91901 0.81329 0.89868 0.10922 0.24531 0.20683 1.17438 0.81409 0.75454 0.52143 0.91759 0.80365 0.90101 0.01310 0.22469 0.13037 1.17439 0.81411 0.75567 0.50919 0.92234 0.79868 0.89979 0.05956 0.17810 0.11533 1.17438 0.81415 0.75426 0.52272 0.93256 0.80560 0.88586 0.14635 0.18874 0.02715 0.51357 0.29694 0.51418 0.27998 0.51526 0.26618 0.51616 0.27448 0.50935 0.23767 0.51198 0.24396 0.51458 0.27816 0.51607 0.27271 0.51120 0.24238 0.51176 0.22932 0.52076 0.24229 0.52106 0.24062 0.52014 0.25324 0.52018 0.25327 0.52002 0.24960</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1949 0.9376 -1.1434</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4915</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.2868 -68.6864 -64.3487</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4007 3.9936 4.6019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4872 -2.9125 1.4253 -2.4007 3.9936 4.6019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.9362 -2.5443 2.0121 1.7035 22.1156 -21.3549 10.0459 -1.2265 1.2723 1.5144</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1720.1617 -452.8447 -400.3496 -68.8391 53.2985 -30.6705 32.6249 -9.5755 50.6273 -375.5787 -359.7618 -142.9487 38.3251 1.5290 -3.8734</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.534353"
                                 y3="0.019251"
                                 z3="-0.137364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.165739"
                                 y3="-0.72231"
                                 z3="-0.055406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.134861"
                                 y3="0.508582"
                                 z3="-0.027444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.306708"
                                 y3="-0.309212"
                                 z3="-0.014715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.497977"
                                 y3="-1.719312"
                                 z3="1.085008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.775173"
                                 y3="1.559687"
                                 z3="-1.111487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.838713"
                                 y3="0.394211"
                                 z3="1.099488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.183826"
                                 y3="-0.631768"
                                 z3="-1.080915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.200057"
                                 y3="0.765775"
                                 z3="1.143045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.549674"
                                 y3="-0.266537"
                                 z3="-1.0417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.063705"
                                 y3="0.436427"
                                 z3="0.071246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.344278"
                                 y3="-1.240365"
                                 z3="-1.023415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.046715"
                                 y3="0.983983"
                                 z3="0.970901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.904338"
                                 y3="-2.645799"
                                 z3="0.984043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.267492"
                                 y3="-1.279013"
                                 z3="2.073287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.573493"
                                 y3="-1.960929"
                                 z3="1.062612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.759791"
                                 y3="1.970846"
                                 z3="-0.970982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.818117"
                                 y3="1.102046"
                                 z3="-2.11973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.494905"
                                 y3="2.399438"
                                 z3="-1.087241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.733085"
                                 y3="-0.391001"
                                 z3="-1.059419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.232343"
                                 y3="0.733968"
                                 z3="0.098627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.184325"
                                 y3="0.650968"
                                 z3="1.941819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.792366"
                                 y3="-1.176758"
                                 z3="-1.949273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.58965"
                                 y3="1.309435"
                                 z3="2.011672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.209226"
                                 y3="-0.529491"
                                 z3="-1.876871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.121109"
                                 y3="0.722179"
                                 z3="0.105417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.1137</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,9,10,7,8,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s4;s7;s8;s9s10;s2;s3;s5;s5;s5;s6;s6;s6;s1;s1;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.483337 0.000000 1.486642 1.566869 0.000000 3.857030 1.529839 2.574919 0.000000 2.943404 1.550787 2.570348 2.540602 0.000000 2.533095 2.587321 1.552206 3.004983 3.956421 0.000000 4.560055 2.568701 3.182012 1.421014 3.150763 3.616510 0.000000 4.855443 2.565214 3.663862 1.417802 3.614698 3.682266 2.434316 0.000000 5.922854 3.870305 4.497522 2.465923 4.455837 4.638498 1.411813 2.816354 0.000000 6.157506 3.871021 4.855348 2.467270 4.797596 4.695133 2.819337 1.414381 2.441518 0.000000 6.614524 4.387130 5.200004 2.857342 5.146248 5.106400 2.451460 2.449992 1.415314 1.413165 0.000000 2.677339 1.112339 2.162359 2.147155 2.167593 2.834381 3.456010 2.600963 4.613074 4.013918 4.841511 0.000000 2.090938 2.177352 1.109265 2.860488 2.760786 2.177500 2.947890 4.154154 4.255857 5.171185 5.217815 3.068947 0.000000 3.908583 2.201952 3.533753 2.814922 1.104978 4.778672 3.506168 3.561012 4.615343 4.657760 5.106729 2.489714 3.805327 0.000000 3.422152 2.202636 2.891522 2.788973 1.106202 4.296364 2.860780 4.046836 4.131635 5.029812 5.070520 3.097895 2.635070 1.785059 0.000000 2.506852 2.183097 2.734796 3.490610 1.102550 4.214114 4.146226 4.525354 5.498015 5.791886 6.205492 2.526201 2.993061 1.805906 1.786648 0.000000 3.493113 2.873355 2.217949 2.692681 4.288273 1.104443 3.054151 3.250128 3.831711 3.995428 4.249683 3.264391 2.530016 5.015618 4.481844 4.783710 0.000000 2.836844 2.831132 2.197768 3.307208 4.281694 1.108076 4.233573 3.618966 5.186955 4.702422 5.392181 2.629320 3.101321 4.951237 4.853249 4.481039 1.787313 0.000000 2.765503 3.546361 2.197302 4.041798 4.761999 1.106247 4.462703 4.766687 5.448458 5.705898 6.007799 3.817876 2.537781 5.681068 5.002647 4.862185 1.791041 1.790893 0.000000 1.028585 2.776521 2.104409 4.173490 3.370265 2.764292 5.116519 4.922849 6.433595 6.284017 6.939697 2.535569 2.976007 4.154715 4.084306 2.883113 3.798239 2.649632 3.052935 0.000000 1.026500 3.398313 2.113320 4.658761 3.803721 2.860746 5.180035 5.708891 6.516716 6.949612 7.302164 3.673947 2.366503 4.825184 4.091664 3.308099 3.838300 3.299254 2.683051 1.689936 0.000000 4.307044 2.774432 3.045800 2.182875 3.030263 3.740064 1.097118 3.432394 2.171266 3.916386 3.440334 3.834889 2.455834 3.601554 2.418653 3.898791 3.334343 4.550761 4.405749 5.043731 4.786564 0.000000 4.840863 2.761781 3.886188 2.175090 3.840169 3.844772 3.430020 1.097407 3.913753 2.177229 3.441489 2.329487 4.610488 3.693404 4.520450 4.584254 3.643303 3.469385 4.933399 4.678564 5.752606 4.341762 0.000000 6.617125 4.743811 5.207722 3.455153 5.171142 5.372935 2.176119 3.912634 1.096294 3.436330 2.179937 5.584713 4.762878 5.376602 4.645579 6.184985 4.533481 6.044825 6.053434 7.231877 7.108480 2.494804 5.010037 0.000000 6.985905 4.742915 5.749544 3.455541 5.687369 5.458454 3.915517 2.178590 3.437446 1.096205 2.179297 4.687018 6.166468 5.439210 6.017188 6.642998 4.777596 5.291038 6.460592 6.991644 7.802299 5.012575 2.503080 4.345836 0.000000 7.691498 5.482990 6.261025 3.953208 6.204402 6.078521 3.445267 3.445024 2.183807 2.182394 1.095867 5.915767 6.233751 6.113132 6.075714 7.275506 5.151795 6.353738 6.928728 8.017753 8.353463 4.344618 4.348361 2.514765 2.515487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1020824 0.6502703 0.6184801</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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 4656 NPrTT= 23281 LenC2= 4482 LenP2D= 15752.</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= 9.90D-04 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">-443.928846228417</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.015620138728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086773910311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.183070779713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167450640984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.184266421828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001195642115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.187813378924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003546957096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188110550547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000297171624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188122404812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011854264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188249557769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127152957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188249759006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188249742764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188249827593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188249832199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188249832267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188249832277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188249832288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-444.188249832</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.421925411631e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.242319784876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.504546824056e+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=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</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">-7.66644554e-02 3.68892091e-01 -4.49850594e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006513758 0.000088718 0.009037968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004228768 0.001747624 0.001657372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005390248 -0.001299961 0.000402080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009461696 -0.005881694 -0.006717719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008627097 -0.007390019 0.001267924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006932913 0.005498642 0.003037592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002817318 0.000877037 0.004288427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000113493 -0.001411536 -0.002306808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002605343 0.005154006 0.008476339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007048650 -0.002655877 -0.008093705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009783523 0.002590651 -0.000169001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001037217 0.004226004 0.003626720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172172 -0.004355256 -0.006935468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005049591 -0.005077813 -0.000573389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002314402 0.003991083 0.005278124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003304243 0.000400737 -0.000725101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004333573 0.002109367 0.000502904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001881290 -0.005599877 -0.006884331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006617451 0.005447297 0.000955271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000728951 -0.009760992 -0.011661684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008790969 0.009634832 0.005192637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003098794 0.001351035 0.004277801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003203922 -0.002833441 -0.004168913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001996282 0.002685114 0.004033628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003468326 -0.001114774 -0.003912343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005667945 0.001579095 0.000113674</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.011661684</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004944705</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">-444.192679269163</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192689864570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010595408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192689890146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192689939185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192689949492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192689950757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192689950839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192689950841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-444.192689951</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.417387941253e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.228741654917e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.439927563328e+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=50194007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79082 IEndB=       79082 NGot=   939524096 MDV=   890731630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731630 LenY=   890711589</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">-13.968539 -9.925622 -9.906787 -9.901482 -9.901351 -9.900161 -9.899965 -9.897856 -9.897721 -9.875792 -9.867045 -0.801984 -0.770739 -0.709102 -0.667911 -0.651599 -0.638056 -0.562545 -0.543782 -0.534449 -0.498855 -0.460165 -0.432015 -0.411153 -0.395460 -0.386604 -0.372396 -0.368508 -0.363728 -0.356427 -0.332830 -0.327159 -0.312989 -0.307884 -0.298450 -0.285997 -0.280101 -0.268327 -0.220408 -0.212797 -0.173044 -0.033430 -0.029944 0.067683 0.095283 0.097483 0.102137 0.108926 0.119837 0.133229 0.137100 0.140125 0.145950 0.152678 0.160986 0.173727 0.179882 0.184799 0.192519 0.200244 0.206236 0.208552 0.221596 0.226283 0.232829 0.253411 0.264011 0.271779 0.274877 0.281280 0.302646 0.314957 0.326744 0.334309 0.341074 0.351468 0.367247 0.374193 0.379684 0.396442 0.406667 0.417325 0.421925 0.426154 0.439929 0.452551 0.466610 0.480899 0.486697 0.499324 0.520263 0.530589 0.554057 0.567885 0.588152 0.621980 0.629107 0.632602 0.652443 0.668365 0.690223 0.725775 0.787711 0.819544 0.883464 0.907376 0.925477 0.928846 0.946171 0.968451 0.987275 1.002179 1.033700 1.042837 1.079580 1.088643 1.109809 1.130659 1.146655 1.161090 1.162982 1.199441 1.228022 1.237086 1.316419 1.348718 1.393809 1.469541 1.510526 22.333590 22.519231 22.561951 22.576767 22.633468 22.649813 22.661639 22.689128 22.708714 22.786459 31.485861</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">22.049500 15.961075 15.955366 15.955823 15.955834 15.956317 15.957818 15.954775 15.954767 15.956472 15.956614 1.688688 1.501117 1.507873 1.599487 1.600275 1.407888 1.413174 1.388967 1.481988 1.304243 0.994793 1.271771 1.227314 1.301444 1.273866 1.105502 1.181585 1.144542 1.113893 1.231260 1.103525 1.082582 1.094343 1.270151 1.300001 1.320822 1.309108 1.129386 1.219490 1.685960 1.366542 1.431594 1.172390 1.148952 1.438717 1.169553 1.176290 1.233962 1.070663 1.105571 1.200973 1.204363 1.150322 1.234790 1.216093 1.155420 1.253772 1.328732 0.982920 1.249304 1.199720 1.080487 1.180780 1.196665 1.224951 1.412938 1.355658 1.383411 1.338084 1.300920 1.431910 1.571327 1.379935 1.902402 1.522472 1.639794 1.968838 1.678812 1.522516 1.805158 1.844024 1.926078 2.029991 2.319253 2.069961 2.247250 2.191797 1.968900 1.811147 2.143866 1.801527 1.811781 1.995473 2.104678 2.496516 2.380175 2.114888 2.461622 2.103176 2.010723 2.667849 2.434855 2.418254 3.077846 2.828366 3.049721 3.005847 3.139089 3.061034 2.969929 2.751171 2.983086 2.825754 2.756774 2.860718 2.560148 2.611633 2.748042 2.680636 2.654337 2.590773 2.708693 2.765444 2.686025 2.724669 3.091492 3.218817 2.959094 57.408830 57.414699 57.406433 57.407231 57.402667 57.384684 57.396341 57.392249 57.386754 57.382315 80.072626</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.417387941253D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT905.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T11:08:23.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.537465 -0.214132 -0.130451 0.536566 -0.728597 -0.724014 -0.401542 -0.469537 -0.254846 -0.227145 -0.251768 0.189492 0.205844 0.218565 0.209360 0.252977 0.244061 0.207263 0.211214 0.246420 0.258922 0.236942 0.238324 0.226623 0.226553 0.230374</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">-9.90016 -9.89996 -9.89786 -9.89772 -9.87579 -9.86705 -0.80198 -0.77074 -0.70910 -0.66791 -0.65160 -0.63806 -0.56254 -0.54378 -0.53445 -0.49886 -0.46017 -0.43201 -0.41115 -0.39546 -0.38660 -0.37240 -0.36851 -0.36373 -0.35643 -0.33283 -0.32716 -0.31299 -0.30788 -0.29845 -0.28600 -0.28010 -0.26833 -0.22041 -0.21280 -0.17304</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.03343 -0.02994 0.06768 0.09528 0.09748 0.10214 0.10893 0.11984 0.13323 0.13710 0.14013 0.14595 0.15268 0.16099 0.17373 0.17988 0.18480 0.19252 0.20024 0.20624 0.20855 0.22160 0.22628 0.23283 0.25341 0.26401 0.27178 0.27488 0.28128 0.30265 0.31496 0.32674 0.33431 0.34107 0.35147 0.36725 0.37419 0.37968 0.39644 0.40667 0.41733 0.42192 0.42615 0.43993 0.45255 0.46661 0.48090 0.48670 0.49932 0.52026 0.53059 0.55406 0.56788 0.58815 0.62198 0.62911 0.63260 0.65244 0.66836 0.69022 0.72578 0.78771 0.81954 0.88346 0.90738 0.92548 0.92885 0.94617 0.96845 0.98728 1.00218 1.03370 1.04284 1.07958 1.08864 1.10981 1.13066 1.14666 1.16109 1.16298 1.19944 1.22802 1.23709 1.31642 1.34872 1.39381 1.46954 1.51053 22.33359 22.51923 22.56195 22.57677 22.63347 22.64981 22.66164 22.68913 22.70871 22.78646 31.48586</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>
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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">6   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">7   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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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  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">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>
                        </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   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">1.15935 0.83111 0.83571 0.77614 0.90749 1.09070 1.06735 0.18426 0.37981 0.32867 1.17434 0.81401 0.72311 0.61984 0.85445 0.86385 0.89906 0.03877 0.07363 0.13968 1.17443 0.81416 0.73221 0.55448 0.78162 0.86728 0.91070 0.03135 0.08893 0.17381 1.17443 0.81393 0.75649 0.40949 0.90026 0.78817 0.88208 -0.14402 0.09637 -0.20277 1.17425 0.81429 0.72468 0.70299 0.93982 0.88952 0.87453 0.23604 0.19793 0.16766 1.17428 0.81428 0.72566 0.69064 0.92346 0.89208 0.88497 0.24126 0.17960 0.17761 1.17437 0.81403 0.75034 0.54632 0.91596 0.80356 0.89657 0.10327 0.21150 0.18247 1.17440 0.81404 0.75215 0.55300 0.91103 0.80597 0.89366 0.10186 0.24843 0.20220 1.17442 0.81412 0.75440 0.53060 0.90959 0.79801 0.89557 0.01268 0.22702 0.12927 1.17442 0.81414 0.75529 0.52044 0.91421 0.79301 0.89477 0.05874 0.18541 0.11316 1.17442 0.81417 0.75409 0.53568 0.92649 0.79815 0.87910 0.14302 0.19396 0.02869 0.51647 0.29630 0.51890 0.27476 0.51125 0.27436 0.51218 0.28451 0.50584 0.23548 0.50930 0.25166 0.50964 0.29107 0.51108 0.28234 0.50280 0.24603 0.50359 0.22854 0.51709 0.25455 0.51693 0.25289 0.51657 0.26169 0.51647 0.26105 0.51613 0.25803</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.560587 -0.200743 -0.128962 0.525553 -0.721710 -0.703833 -0.398404 -0.456751 -0.245681 -0.223583 -0.247767 0.187227 0.206343 0.214388 0.203301 0.258676 0.239036 0.199287 0.206585 0.251166 0.267864 0.228362 0.230177 0.221736 0.222480 0.225841</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.31416858e-01 3.88162268e-01 -3.55951958e-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">-0.5882 0.9866 -0.9047</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4622</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.9078 -69.5624 -64.4227</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4454 2.8714 4.9699</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3898 -4.2648 0.8750 -2.4454 2.8714 4.9699</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.9272 -2.5288 2.2621 2.0871 22.5045 -16.2379 8.8636 -1.1528 1.5073 0.7379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1712.8686 -455.2668 -412.5665 -68.1255 25.9323 -30.6724 35.4089 -13.5683 54.6115 -393.6902 -368.5408 -146.3339 44.4260 -0.7078 -3.5278</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">-444.19269</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.244E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.483E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5202474,-3.1707647,0.6505173,-1.8181019,2.1347862,3.6949753</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2314169 0.3881623 -0.355952</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="-3.53435289"
                        y3="0.01925114"
                        z3="-0.13736381">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020492 -0.000040687 -0.000007686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014611 -0.000025833 0.000026824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015338 0.000092968 -0.000015252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008313 0.000009752 0.000026567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001643 0.000057315 -0.000085545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003394 -0.000085817 0.000063522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009242 -0.000012614 -0.000024658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012528 0.000016503 -0.000009295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019365 -0.000004263 -0.000008239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000021064 -0.000011997 -0.000010855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018924 0.000008386 0.000012559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002649 0.000020348 -0.000015780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000028714 -0.000017863 0.000015933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013257 -0.000021915 -0.000012653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013632 0.000010438 0.000026183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004604 -0.000020601 0.000030739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000029391 0.000018201 0.000000444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001433 -0.000000953 -0.000024031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013905 0.000009506 0.000018580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000257 -0.000009439 -0.000009520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000013252 -0.000006048 0.000020878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006862 0.000001698 0.000002877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010615 0.000003360 -0.000014653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006117 0.000000164 0.000006369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004588 0.000005579 -0.000009783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009088 0.000003810 -0.000003525</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.16573905"
                        y3="-0.72231047"
                        z3="-0.05540581"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.13486141"
                        y3="0.50858234"
                        z3="-0.0274444"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.30670782"
                        y3="-0.30921207"
                        z3="-0.01471458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.49797674"
                        y3="-1.71931243"
                        z3="1.08500825"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.77517334"
                        y3="1.55968675"
                        z3="-1.11148698"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.83871252"
                        y3="0.39421127"
                        z3="1.09948779"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18382583"
                        y3="-0.63176774"
                        z3="-1.08091518"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.20005665"
                        y3="0.76577531"
                        z3="1.14304509"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54967433"
                        y3="-0.26653711"
                        z3="-1.04169995"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.06370519"
                        y3="0.43642652"
                        z3="0.071246"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.34427818"
                        y3="-1.24036491"
                        z3="-1.0234146"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.04671517"
                        y3="0.98398288"
                        z3="0.97090063"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.90433847"
                        y3="-2.64579869"
                        z3="0.98404313"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.26749208"
                        y3="-1.27901307"
                        z3="2.07328721"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.57349329"
                        y3="-1.96092899"
                        z3="1.06261215"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.75979109"
                        y3="1.97084617"
                        z3="-0.97098239"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.81811748"
                        y3="1.10204648"
                        z3="-2.11973017"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.49490474"
                        y3="2.39943762"
                        z3="-1.0872412"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.73308457"
                        y3="-0.39100097"
                        z3="-1.05941876"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.23234288"
                        y3="0.733968"
                        z3="0.09862693"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.18432486"
                        y3="0.65096785"
                        z3="1.94181853"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.79236605"
                        y3="-1.17675819"
                        z3="-1.94927341"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.5896499"
                        y3="1.30943486"
                        z3="2.01167184"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.20922646"
                        y3="-0.52949064"
                        z3="-1.87687148"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12110876"
                        y3="0.72217909"
                        z3="0.10541716"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.1137</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,9,10,7,8,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s4;s7;s8;s9s10;s2;s3;s5;s5;s5;s6;s6;s6;s1;s1;s7;s8;s9;s10;s11;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210912</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.53435"
                        y3="0.01925"
                        z3="-0.13736"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.16574"
                        y3="-0.72231"
                        z3="-0.05541"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.13486"
                        y3="0.50858"
                        z3="-0.02744"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.30671"
                        y3="-0.30921"
                        z3="-0.01472"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.49798"
                        y3="-1.71931"
                        z3="1.08501"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.77517"
                        y3="1.55969"
                        z3="-1.11149"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.83871"
                        y3="0.39421"
                        z3="1.09949"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18383"
                        y3="-0.63177"
                        z3="-1.08092"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.20006"
                        y3="0.76578"
                        z3="1.14305"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54967"
                        y3="-0.26654"
                        z3="-1.0417"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.06371"
                        y3="0.43643"
                        z3="0.07125"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.34428"
                        y3="-1.24037"
                        z3="-1.02341"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.04671"
                        y3="0.98398"
                        z3="0.9709"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.90434"
                        y3="-2.6458"
                        z3="0.98404"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.26749"
                        y3="-1.27901"
                        z3="2.07329"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.57349"
                        y3="-1.96093"
                        z3="1.06261"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.75979"
                        y3="1.97085"
                        z3="-0.97098"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.81812"
                        y3="1.10205"
                        z3="-2.11973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.49491"
                        y3="2.39944"
                        z3="-1.08724"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.73309"
                        y3="-0.3910"
                        z3="-1.05942"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.23234"
                        y3="0.73397"
                        z3="0.09863"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.18433"
                        y3="0.65097"
                        z3="1.94182"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.79237"
                        y3="-1.17676"
                        z3="-1.94927"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.58965"
                        y3="1.30944"
                        z3="2.01167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.20923"
                        y3="-0.52949"
                        z3="-1.87687"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.12111"
                        y3="0.72218"
                        z3="0.10542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C10H15N"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">134.1137</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/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,9,10,7,8,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s4;s7;s8;s9s10;s2;s3;s5;s5;s5;s6;s6;s6;s1;s1;s7;s8;s9;s10;s11;/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-29362.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=000210912-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210912</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000166 0.000056 0.039044 0.012215</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">-3.945587e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">598.8174230669</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-3.534353"
                                 y3="0.019251"
                                 z3="-0.137364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.165739"
                                 y3="-0.72231"
                                 z3="-0.055406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.134861"
                                 y3="0.508582"
                                 z3="-0.027444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.306708"
                                 y3="-0.309212"
                                 z3="-0.014715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.497977"
                                 y3="-1.719312"
                                 z3="1.085008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.775173"
                                 y3="1.559687"
                                 z3="-1.111487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.838713"
                                 y3="0.394211"
                                 z3="1.099488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.183826"
                                 y3="-0.631768"
                                 z3="-1.080915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.200057"
                                 y3="0.765775"
                                 z3="1.143045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.549674"
                                 y3="-0.266537"
                                 z3="-1.0417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.063705"
                                 y3="0.436427"
                                 z3="0.071246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.344278"
                                 y3="-1.240365"
                                 z3="-1.023415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.046715"
                                 y3="0.983983"
                                 z3="0.970901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.904338"
                                 y3="-2.645799"
                                 z3="0.984043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.267492"
                                 y3="-1.279013"
                                 z3="2.073287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.573493"
                                 y3="-1.960929"
                                 z3="1.062612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.759791"
                                 y3="1.970846"
                                 z3="-0.970982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.818117"
                                 y3="1.102046"
                                 z3="-2.11973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.494905"
                                 y3="2.399438"
                                 z3="-1.087241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.733085"
                                 y3="-0.391001"
                                 z3="-1.059419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.232343"
                                 y3="0.733968"
                                 z3="0.098627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.184325"
                                 y3="0.650968"
                                 z3="1.941819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.792366"
                                 y3="-1.176758"
                                 z3="-1.949273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.58965"
                                 y3="1.309435"
                                 z3="2.011672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.209226"
                                 y3="-0.529491"
                                 z3="-1.876871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.121109"
                                 y3="0.722179"
                                 z3="0.105417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.1137</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,9,10,7,8,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s4;s7;s8;s9s10;s2;s3;s5;s5;s5;s6;s6;s6;s1;s1;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.483337 0.000000 1.486642 1.566868 0.000000 3.857030 1.529839 2.574919 0.000000 2.943403 1.550787 2.570347 2.540602 0.000000 2.533096 2.587320 1.552207 3.004983 3.956420 0.000000 4.560055 2.568701 3.182012 1.421014 3.150763 3.616510 0.000000 4.855443 2.565214 3.663862 1.417801 3.614698 3.682266 2.434316 0.000000 5.922854 3.870305 4.497522 2.465923 4.455837 4.638498 1.411812 2.816354 0.000000 6.157506 3.871020 4.855347 2.467269 4.797595 4.695132 2.819337 1.414381 2.441518 0.000000 6.614524 4.387130 5.200003 2.857341 5.146248 5.106399 2.451459 2.449992 1.415313 1.413165 0.000000 2.677340 1.112339 2.162359 2.147155 2.167593 2.834381 3.456010 2.600963 4.613075 4.013918 4.841511 0.000000 2.090939 2.177352 1.109265 2.860488 2.760786 2.177501 2.947891 4.154154 4.255857 5.171185 5.217815 3.068947 0.000000 3.908583 2.201952 3.533753 2.814923 1.104979 4.778673 3.506168 3.561011 4.615343 4.657759 5.106729 2.489715 3.805327 0.000000 3.422152 2.202636 2.891521 2.788973 1.106202 4.296364 2.860780 4.046835 4.131635 5.029812 5.070520 3.097895 2.635070 1.785059 0.000000 2.506852 2.183097 2.734795 3.490610 1.102549 4.214114 4.146226 4.525353 5.498015 5.791885 6.205491 2.526201 2.993061 1.805907 1.786648 0.000000 3.493113 2.873354 2.217949 2.692681 4.288272 1.104443 3.054151 3.250128 3.831711 3.995428 4.249683 3.264391 2.530016 5.015618 4.481843 4.783709 0.000000 2.836844 2.831131 2.197769 3.307207 4.281693 1.108076 4.233573 3.618965 5.186955 4.702421 5.392180 2.629319 3.101322 4.951236 4.853249 4.481039 1.787313 0.000000 2.765503 3.546361 2.197302 4.041798 4.761999 1.106248 4.462704 4.766688 5.448458 5.705898 6.007799 3.817877 2.537782 5.681068 5.002647 4.862185 1.791041 1.790894 0.000000 1.028585 2.776522 2.104410 4.173491 3.370265 2.764293 5.116520 4.922849 6.433596 6.284017 6.939697 2.535570 2.976008 4.154715 4.084307 2.883113 3.798239 2.649632 3.052935 0.000000 1.026500 3.398313 2.113320 4.658761 3.803720 2.860747 5.180035 5.708891 6.516716 6.949612 7.302164 3.673947 2.366504 4.825184 4.091664 3.308099 3.838300 3.299254 2.683051 1.689936 0.000000 4.307045 2.774432 3.045799 2.182876 3.030263 3.740064 1.097119 3.432395 2.171266 3.916386 3.440334 3.834890 2.455834 3.601554 2.418653 3.898791 3.334343 4.550761 4.405749 5.043732 4.786565 0.000000 4.840862 2.761780 3.886188 2.175090 3.840169 3.844772 3.430020 1.097406 3.913753 2.177228 3.441489 2.329486 4.610488 3.693403 4.520449 4.584254 3.643303 3.469384 4.933399 4.678564 5.752605 4.341762 0.000000 6.617125 4.743811 5.207722 3.455154 5.171142 5.372935 2.176119 3.912634 1.096295 3.436330 2.179937 5.584713 4.762878 5.376602 4.645579 6.184985 4.533480 6.044824 6.053434 7.231878 7.108480 2.494804 5.010037 0.000000 6.985904 4.742914 5.749543 3.455540 5.687369 5.458453 3.915517 2.178589 3.437445 1.096204 2.179297 4.687017 6.166468 5.439209 6.017187 6.642997 4.777595 5.291037 6.460592 6.991644 7.802299 5.012574 2.503080 4.345836 0.000000 7.691498 5.482990 6.261025 3.953208 6.204402 6.078521 3.445267 3.445024 2.183807 2.182394 1.095867 5.915767 6.233751 6.113132 6.075714 7.275506 5.151795 6.353738 6.928728 8.017754 8.353463 4.344619 4.348361 2.514765 2.515487 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.368416"
                                 y3="-0.115696"
                                 z3="-0.036558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.022034"
                                 y3="0.506733"
                                 z3="0.486929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.952853"
                                 y3="-0.390959"
                                 z3="-0.397831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.462715"
                                 y3="0.241635"
                                 z3="0.23071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.360649"
                                 y3="2.009222"
                                 z3="0.305807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.584019"
                                 y3="-1.895114"
                                 z3="-0.293796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.038459"
                                 y3="0.478699"
                                 z3="-1.046631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.307617"
                                 y3="-0.232338"
                                 z3="1.265916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.410987"
                                 y3="0.245258"
                                 z3="-1.280911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.684366"
                                 y3="-0.463997"
                                 z3="1.039269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.242109"
                                 y3="-0.227592"
                                 z3="-0.237474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.235959"
                                 y3="0.234458"
                                 z3="1.544001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.829924"
                                 y3="-0.067492"
                                 z3="-1.451741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.797392"
                                 y3="2.629852"
                                 z3="1.025905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.096739"
                                 y3="2.352996"
                                 z3="-0.711962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.443189"
                                 y3="2.163429"
                                 z3="0.447025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.554037"
                                 y3="-2.095263"
                                 z3="-0.638574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.661445"
                                 y3="-2.237988"
                                 z3="0.75705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.277474"
                                 y3="-2.504549"
                                 z3="-0.903298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.598327"
                                 y3="-0.436698"
                                 z3="0.913224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.039558"
                                 y3="-0.489803"
                                 z3="-0.71723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.409555"
                                 y3="0.852052"
                                 z3="-1.864407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.88215"
                                 y3="-0.419281"
                                 z3="2.260064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.834554"
                                 y3="0.433349"
                                 z3="-2.274427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.318391"
                                 y3="-0.827902"
                                 z3="1.856122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.308121"
                                 y3="-0.406578"
                                 z3="-0.417772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H15N"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">134.1137</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N/c1-8(9(2)11)10-6-4-3-5-7-10/h3-9H,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,11,9,10,7,8,2,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s3;s4;s4;s7;s8;s9s10;s2;s3;s5;s5;s5;s6;s6;s6;s1;s1;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1020827 0.6502703 0.6184801</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= 4656 NPrTT= 23281 LenC2= 4482 LenP2D= 15752.</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= 9.90D-04 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26.</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">-443.946933361990</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.028717823801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081784461812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188115370786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159397546985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.188944985605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000829614820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192352817387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003407831782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192641414106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288596719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192654170554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012756448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192681393540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027222986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192681460818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192681514777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192681571211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192681574624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192681574726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-444.192681574731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-444.192681575</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">4.417388710716e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.228741790165e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.439928144515e+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=50194243.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79318 IEndB=       79318 NGot=   402653184 MDV=   353860482</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860482 LenY=   353840441</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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652780 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=50122528.</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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 2.10D+02 8.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 4.28D+01 1.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 1.31D-01 4.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 2.30D-05 6.43D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 6.04D-09 6.61D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 1.89D-13 3.62D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 2.32D-16 1.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 351 with 81 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 110.41 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">142.359 -8.898 83.101 -2.290 -7.521 105.784</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">237.069 -23.441 124.148 -6.375 -26.060 214.899</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">PT889.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T11:12:11.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-13.96854 -9.92561 -9.90679 -9.90148 -9.90135 -9.90016 -9.89996 -9.89785 -9.89772 -9.87578 -9.86704 -0.80198 -0.77074 -0.70910 -0.66791 -0.65160 -0.63805 -0.56254 -0.54378 -0.53445 -0.49885 -0.46016 -0.43201 -0.41116 -0.39546 -0.38660 -0.37239 -0.36851 -0.36372 -0.35643 -0.33283 -0.32716 -0.31298 -0.30788 -0.29845 -0.28600 -0.28010 -0.26832 -0.22041 -0.21280 -0.17305</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.03343 -0.02995 0.06769 0.09530 0.09748 0.10214 0.10893 0.11983 0.13324 0.13710 0.14013 0.14595 0.15268 0.16099 0.17373 0.17990 0.18480 0.19252 0.20024 0.20624 0.20856 0.22161 0.22629 0.23283 0.25341 0.26402 0.27179 0.27488 0.28128 0.30265 0.31497 0.32675 0.33430 0.34108 0.35147 0.36724 0.37419 0.37967 0.39650 0.40668 0.41731 0.42193 0.42620 0.43992 0.45255 0.46660 0.48089 0.48669 0.49933 0.52028 0.53060 0.55406 0.56790 0.58814 0.62196 0.62910 0.63260 0.65244 0.66834 0.69020 0.72577 0.78766 0.81954 0.88348 0.90737 0.92549 0.92885 0.94617 0.96846 0.98726 1.00218 1.03370 1.04283 1.07959 1.08863 1.10982 1.13066 1.14666 1.16110 1.16299 1.19944 1.22802 1.23710 1.31643 1.34872 1.39380 1.46955 1.51051 22.33359 22.51924 22.56195 22.57677 22.63347 22.64982 22.66164 22.68913 22.70871 22.78646 31.48586</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.560653 -0.200752 -0.128890 0.525545 -0.721606 -0.703705 -0.398299 -0.456890 -0.245671 -0.223576 -0.247782 0.187207 0.206364 0.214372 0.203294 0.258639 0.238997 0.199251 0.206554 0.251160 0.267867 0.228362 0.230181 0.221726 0.222454 0.225851</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.041625 -0.013545 0.077474 0.525545 -0.045301 -0.058903 -0.169937 -0.226709 -0.023945 -0.001122 -0.021931</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.26824406e-01 -5.28715572e-01 -7.21706446e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.42359243e+02 -8.89758809e+00 8.31008670e+01 -2.28964703e+00 -7.52128083e+00 1.05784112e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.7770 -2.3637 -0.0009 -0.0005 0.0001 13.1491 45.9322 62.2542 95.0284</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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