<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078473</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="3.2850"
                        y3="0.5259"
                        z3="-0.5322"/>
                  <atom elementType="C" id="a2" x3="1.1549" y3="0.0328" z3="0.5673"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.4850"
                        y3="1.2058"
                        z3="-0.1690"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2238"
                        y3="-1.0802"
                        z3="1.0719"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7941"
                        y3="1.7411"
                        z3="0.4775"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5472"
                        y3="-1.8880"
                        z3="0.0301"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0859"
                        y3="1.3034"
                        z3="-0.2164"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5467"
                        y3="-1.1345"
                        z3="-0.8463"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.4677"
                        y3="-0.1732"
                        z3="-0.0942"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2929"
                        y3="-0.5332"
                        z3="-0.2888"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.6078"
                        y3="0.4579"
                        z3="1.4764"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.3204"
                        y3="0.9770"
                        z3="-1.2271"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1931"
                        y3="2.0459"
                        z3="-0.1678"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.4739"
                        y3="-0.6735"
                        z3="1.8119"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.8368"
                        y3="-1.7931"
                        z3="1.6415"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.7627"
                        y3="2.8371"
                        z3="0.4084"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.8327"
                        y3="1.5182"
                        z3="1.5491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.1003"
                        y3="-2.6680"
                        z3="0.5707"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.1544"
                        y3="-2.4256"
                        z3="-0.6187"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.0441"
                        y3="1.5831"
                        z3="-1.2768"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9065"
                        y3="1.8913"
                        z3="0.2155"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1746"
                        y3="-1.8951"
                        z3="-1.3301"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.0342"
                        y3="-0.6304"
                        z3="-1.6712"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.5769"
                        y3="-0.4585"
                        z3="0.9578"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.4705"
                        y3="-0.2721"
                        z3="-0.5314"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9289"
                        y3="-0.9174"
                        z3="-1.2475"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7883"
                        y3="-1.3560"
                        z3="0.2377"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.9073"
                        y3="1.2066"
                        z3="-1.1898"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.0934"
                        y3="0.1165"
                        z3="-0.9998"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 19 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</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/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,10,2,1/E:(2,3)(4,5)(6,7)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s1;/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-24426.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=000078473.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078473</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">10 28 29 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 9 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4715 1.019 1.0197 1.5385 1.5363 1.5324 1.101 1.5299 1.095 1.0987 1.5272 1.0953 1.0993 1.5303 1.0986 1.0952 1.528 1.0984 1.0964 1.53 1.0975 1.098 1.529 1.0986 1.0942 1.0955 1.0984 1.0951 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">10 10 28 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 1 1 1 2 2 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">28 29 29 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 2 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">109.7327 108.7473 105.4329 116.4652 109.7309 106.2544 111.4676 104.94 107.3619 115.3779 111.63 107.5678 110.8406 105.7138 104.9337 117.7169 109.8122 107.5803 109.6142 106.9753 104.2366 114.461 107.3724 111.8217 106.3166 110.8363 105.4016 117.4292 107.1023 109.8744 107.6423 108.7206 105.3821 116.7731 109.4557 107.4205 109.4285 107.3869 105.788 114.9547 106.5613 110.6836 107.9162 111.3032 104.7546 114.6542 110.6657 106.4343 111.6336 107.3084 105.5322 109.1025 109.3791 108.3766 111.8281 110.1701 107.9157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">28 28 28 29 29 29 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 4 4 4 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">2 26 27 2 26 27 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 1 26 27 1 26 27 1 26 27 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-72.1968 50.4151 167.8322 172.9502 -64.438 52.9791 43.8776 -83.8347 161.5624 171.6747 43.9625 -70.6405 -72.5535 159.7342 45.1313 63.7673 -62.5552 -175.4072 -63.175 170.5025 57.6505 -179.075 54.6025 -58.2495 59.9908 -61.14 178.8494 -169.4832 69.386 -50.6246 -55.077 -176.2079 63.7816 -103.2892 138.9541 23.8018 24.8169 -92.9398 151.908 137.9925 20.2358 -94.9165 -62.448 176.4245 62.4501 63.9709 -57.1567 -171.1311 176.4132 55.2856 -58.6888 69.7096 -55.2757 -169.686 -171.934 63.0808 -51.3295 -57.8858 177.1289 62.7186 -46.0652 -165.5618 81.0924 74.781 -44.7155 -158.0614 -171.5363 68.9671 -44.3788 -68.7937 58.555 172.7373 56.2053 -176.4461 -62.2637 170.5841 -62.0673 52.1151 102.7952 -24.0584 -139.2298 -138.463 94.6834 -20.488 -24.0469 -150.9005 93.9282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 4851 NPrTT= 23703 LenC2= 4739 LenP2D= 16795.</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= 138 RedAO= T EigKep= 1.97D-03 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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 174</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="81">0.00322 0.00348 0.00380 0.00488 0.00610 0.00709 0.01111 0.01783 0.01978 0.02092 0.03123 0.03230 0.03351 0.03736 0.04027 0.04261 0.04503 0.04571 0.04638 0.04676 0.04779 0.04873 0.05074 0.05388 0.05446 0.05574 0.06810 0.07047 0.07377 0.08069 0.08793 0.08883 0.08954 0.08966 0.09087 0.09255 0.09296 0.09569 0.12446 0.12603 0.12805 0.12812 0.12884 0.14549 0.15519 0.15919 0.16272 0.17363 0.19019 0.21512 0.22623 0.24281 0.27842 0.27966 0.28113 0.28417 0.29209 0.29389 0.29543 0.30029 0.30434 0.33636 0.33779 0.33820 0.33837 0.33852 0.33867 0.33884 0.33898 0.34038 0.34099 0.34128 0.34195 0.34206 0.34281 0.34474 0.34818 0.35000 0.36666 0.44059 0.44554</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.31112558D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00102011 0.00000223 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000346 0.00000270 0.00000270</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="173">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="173">2.79794 1.93647 1.93600 2.94555 2.93548 2.92939 2.09972 2.94315 2.09617 2.09453 2.92894 2.09294 2.09905 2.93430 2.09514 2.09523 2.93452 2.09801 2.09481 2.93365 2.09927 2.09797 2.94219 2.09493 2.09147 2.09647 2.09516 2.11400 2.09286 1.98720 1.99060 1.94465 2.02054 1.93234 1.85813 1.94317 1.85109 1.84610 2.03021 1.91675 1.86450 1.90161 1.89124 1.85089 2.07429 1.89432 1.87253 1.89486 1.87612 1.83779 2.02097 1.89494 1.91936 1.86192 1.91521 1.84205 2.03905 1.86691 1.91885 1.88223 1.90011 1.84666 2.06551 1.88708 1.88134 1.88752 1.88124 1.85009 2.00911 1.87174 1.92137 1.90555 1.90535 1.84321 2.01976 1.91405 1.86527 1.91418 1.89790 1.84394 1.95086 1.97598 1.87534 1.89843 1.89526 1.86437 -1.17376 0.97750 3.03179 2.85101 -1.28092 0.77337 0.72695 -1.44249 2.84083 2.95948 0.79003 -1.20984 -1.32519 2.78855 0.78869 1.15840 -1.01664 -2.99436 -1.06875 3.03940 1.06168 -3.06874 1.03942 -0.93831 1.06622 -1.12835 3.13203 -2.94293 1.14568 -0.87713 -0.93985 -3.13442 1.12595 -1.76044 2.42987 0.42250 0.41675 -1.67612 2.59969 2.42315 0.33028 -1.67709 -1.10015 3.07319 1.07596 1.07462 -1.03522 -3.03245 3.05441 0.94457 -1.05266 1.17215 -0.97969 -2.97257 -3.00030 1.13104 -0.86184 -1.01292 3.11843 1.12554 -0.82040 -2.94436 1.34179 1.28134 -0.84262 -2.83966 -3.00596 1.15327 -0.84377 -1.14636 1.02978 3.02057 1.00526 -3.10178 -1.11099 2.99831 -1.10873 0.88206 1.75973 -0.41635 -2.42482 -2.41789 1.68922 -0.31925 -0.41088 -2.58696 1.68775</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="173">0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="173">0.00012 0.00010 0.00012 -0.00006 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 0.00009 -0.00004 0.00002 0.00010 0.00002 0.00007 -0.00005 -0.00001 0.00001 0.00003 -0.00001 -0.00008 0.00004 -0.00008 0.00008 -0.00002 -0.00008 0.00006 -0.00003 -0.00003 0.00002 0.00007 -0.00031 0.00016 -0.00002 -0.00016 -0.00010 0.00003 0.00008 0.00005 0.00026 -0.00018 -0.00003 0.00001 -0.00013 -0.00010 0.00008 -0.00006 0.00020 -0.00003 -0.00011 0.00013 -0.00011 -0.00001 -0.00003 -0.00003 0.00004 0.00013 0.00011 -0.00022 -0.00004 0.00011 -0.00011 -0.00016 0.00005 0.00003 0.00008 0.00006 -0.00004 0.00004 -0.00010 0.00010 -0.00005 0.00012 -0.00013 0.00004 -0.00007 0.00007 0.00004 -0.00006 -0.00002 0.00004 -0.00002 -0.00004 -0.00004 0.00006 0.00001 -0.00091 -0.00095 -0.00097 -0.00062 -0.00066 -0.00069 0.00041 0.00020 0.00031 0.00039 0.00018 0.00029 0.00038 0.00017 0.00029 -0.00061 -0.00088 -0.00077 -0.00063 -0.00091 -0.00079 -0.00069 -0.00097 -0.00085 -0.00004 -0.00001 -0.00003 0.00008 0.00011 0.00009 0.00012 0.00015 0.00013 -0.00007 -0.00003 -0.00001 0.00028 0.00032 0.00034 0.00012 0.00016 0.00018 0.00030 0.00019 0.00036 0.00052 0.00040 0.00058 0.00048 0.00036 0.00054 -0.00038 -0.00041 -0.00040 -0.00047 -0.00050 -0.00049 -0.00045 -0.00048 -0.00047 -0.00003 0.00008 0.00023 0.00017 0.00028 0.00043 0.00007 0.00018 0.00033 0.00015 0.00017 0.00016 0.00017 0.00019 0.00017 0.00018 0.00020 0.00019 0.00022 0.00026 0.00029 0.00009 0.00012 0.00016 -0.00003 0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="173">-0.00001 -0.00006 -0.00009 -0.00008 0.00000 0.00002 0.00004 0.00004 0.00010 -0.00006 -0.00001 0.00005 -0.00001 0.00000 -0.00002 0.00007 -0.00007 0.00003 0.00004 -0.00006 0.00005 -0.00002 0.00002 -0.00001 0.00004 0.00008 -0.00003 0.00000 0.00000 0.00010 -0.00012 -0.00003 0.00003 -0.00007 0.00001 0.00000 0.00008 -0.00005 -0.00019 0.00015 -0.00013 -0.00004 0.00017 0.00006 -0.00011 -0.00010 0.00001 0.00010 0.00006 0.00007 0.00001 0.00010 -0.00003 -0.00001 -0.00008 0.00002 -0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00001 -0.00006 0.00001 -0.00009 0.00005 0.00003 0.00008 -0.00015 0.00004 0.00000 0.00016 -0.00007 0.00003 -0.00008 -0.00012 0.00003 0.00002 0.00015 0.00002 0.00013 0.00000 0.00000 -0.00007 -0.00005 -0.00002 -0.00346 -0.00345 -0.00348 -0.00339 -0.00338 -0.00341 0.00026 0.00033 0.00026 0.00022 0.00029 0.00022 0.00014 0.00021 0.00013 -0.00016 -0.00012 -0.00016 -0.00009 -0.00004 -0.00008 -0.00008 -0.00003 -0.00007 -0.00094 -0.00098 -0.00089 -0.00096 -0.00100 -0.00091 -0.00089 -0.00093 -0.00084 -0.00013 -0.00020 -0.00027 -0.00011 -0.00018 -0.00024 0.00003 -0.00004 -0.00011 -0.00001 0.00000 -0.00001 -0.00016 -0.00015 -0.00016 0.00000 0.00001 0.00000 -0.00012 -0.00014 -0.00020 0.00001 -0.00002 -0.00007 -0.00001 -0.00003 -0.00009 -0.00007 -0.00021 -0.00027 -0.00006 -0.00020 -0.00026 -0.00003 -0.00018 -0.00024 0.00002 -0.00011 -0.00014 0.00003 -0.00011 -0.00013 0.00016 0.00002 0.00000 0.00025 0.00046 0.00034 0.00032 0.00053 0.00041 0.00041 0.00062 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="173">0.00011 0.00005 0.00003 -0.00014 -0.00004 0.00000 0.00003 0.00004 0.00008 0.00003 -0.00005 0.00008 0.00009 0.00002 0.00006 0.00002 -0.00007 0.00004 0.00007 -0.00006 -0.00003 0.00003 -0.00006 0.00007 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00013 -0.00003 -0.00032 0.00019 -0.00009 -0.00015 -0.00010 0.00012 0.00003 -0.00014 0.00041 -0.00030 -0.00007 0.00017 -0.00007 -0.00021 -0.00002 -0.00005 0.00030 0.00003 -0.00004 0.00014 -0.00002 -0.00004 -0.00003 -0.00011 0.00006 0.00011 0.00014 -0.00026 -0.00006 0.00015 -0.00010 -0.00023 0.00006 -0.00006 0.00013 0.00009 0.00004 -0.00011 -0.00006 0.00010 0.00011 0.00005 -0.00009 -0.00004 -0.00019 0.00010 0.00005 0.00009 0.00000 0.00018 -0.00002 -0.00004 -0.00012 0.00001 -0.00001 -0.00437 -0.00441 -0.00446 -0.00400 -0.00404 -0.00409 0.00067 0.00053 0.00057 0.00061 0.00047 0.00051 0.00052 0.00038 0.00042 -0.00077 -0.00101 -0.00092 -0.00072 -0.00095 -0.00087 -0.00077 -0.00100 -0.00092 -0.00098 -0.00099 -0.00091 -0.00088 -0.00089 -0.00082 -0.00077 -0.00078 -0.00071 -0.00020 -0.00024 -0.00028 0.00018 0.00014 0.00010 0.00015 0.00012 0.00008 0.00029 0.00018 0.00035 0.00036 0.00026 0.00043 0.00047 0.00037 0.00054 -0.00050 -0.00056 -0.00060 -0.00046 -0.00052 -0.00056 -0.00046 -0.00052 -0.00056 -0.00010 -0.00013 -0.00004 0.00011 0.00008 0.00017 0.00003 0.00000 0.00010 0.00018 0.00006 0.00002 0.00019 0.00008 0.00004 0.00034 0.00023 0.00019 0.00047 0.00071 0.00064 0.00040 0.00065 0.00057 0.00038 0.00063 0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="173">2.79805 1.93652 1.93603 2.94540 2.93544 2.92939 2.09976 2.94319 2.09625 2.09456 2.92889 2.09302 2.09914 2.93432 2.09519 2.09525 2.93445 2.09806 2.09487 2.93359 2.09924 2.09800 2.94213 2.09500 2.09149 2.09646 2.09520 2.11397 2.09284 1.98733 1.99057 1.94433 2.02073 1.93225 1.85798 1.94307 1.85121 1.84613 2.03007 1.91716 1.86420 1.90154 1.89141 1.85083 2.07409 1.89430 1.87248 1.89516 1.87615 1.83775 2.02110 1.89492 1.91932 1.86189 1.91510 1.84211 2.03916 1.86705 1.91859 1.88217 1.90026 1.84656 2.06528 1.88714 1.88129 1.88764 1.88133 1.85012 2.00900 1.87168 1.92146 1.90566 1.90540 1.84311 2.01973 1.91386 1.86537 1.91423 1.89798 1.84394 1.95103 1.97596 1.87530 1.89831 1.89527 1.86436 -1.17813 0.97309 3.02733 2.84701 -1.28496 0.76928 0.72762 -1.44196 2.84140 2.96008 0.79050 -1.20933 -1.32467 2.78893 0.78911 1.15762 -1.01764 -2.99529 -1.06947 3.03845 1.06081 -3.06951 1.03841 -0.93923 1.06524 -1.12934 3.13111 -2.94381 1.14479 -0.87795 -0.94063 -3.13521 1.12524 -1.76065 2.42964 0.42222 0.41693 -1.67598 2.59979 2.42330 0.33040 -1.67702 -1.09986 3.07337 1.07631 1.07498 -1.03496 -3.03203 3.05488 0.94494 -1.05212 1.17165 -0.98024 -2.97317 -3.00077 1.13052 -0.86240 -1.01338 3.11791 1.12498 -0.82050 -2.94450 1.34174 1.28144 -0.84255 -2.83949 -3.00592 1.15327 -0.84367 -1.14619 1.02984 3.02059 1.00546 -3.10170 -1.11095 2.99865 -1.10850 0.88224 1.76020 -0.41563 -2.42418 -2.41748 1.68987 -0.31868 -0.41050 -2.58634 1.68830</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">0.000044 0.000011 0.008377 0.001020</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">-3.444620e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">10 28 29 3 4 10 11 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 9 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4806 1.0247 1.0245 1.5587 1.5534 1.5502 1.1111 1.5574 1.1092 1.1084 1.5499 1.1075 1.1108 1.5528 1.1087 1.1088 1.5529 1.1102 1.1085 1.5524 1.1109 1.1102 1.5569 1.1086 1.1068 1.1094 1.1087 1.1187 1.1075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">10 10 28 3 3 3 4 4 10 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 1 1 1 2 2 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">28 29 29 4 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 2 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">113.8584 114.0532 111.4202 115.7685 110.7147 106.4629 111.3355 106.0595 105.7739 116.3222 109.8217 106.8278 108.9541 108.3601 106.0485 118.8482 108.5365 107.2879 108.5677 107.4937 105.2976 115.7929 108.5718 109.9714 106.6804 109.7336 105.5414 116.829 106.9661 109.9418 107.8439 108.8681 105.8059 118.345 108.1218 107.7931 108.1467 107.7872 106.0022 115.1136 107.2426 110.0863 109.1798 109.1686 105.6079 115.724 109.6667 106.8722 109.6745 108.7414 105.6499 111.7759 113.2152 107.4492 108.772 108.5901 106.8207</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">28 28 28 29 29 29 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 4 4 4 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">2 26 27 2 26 27 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 1 26 27 1 26 27 1 26 27 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">-67.2513 56.0065 173.7088 163.3507 -73.3916 44.3108 41.6513 -82.6488 162.7673 169.5654 45.2653 -69.3185 -75.9276 159.7723 45.1885 66.3713 -58.2489 -171.5644 -61.2348 174.145 60.8295 -175.8256 59.5542 -53.7613 61.0898 -64.6497 179.4519 -168.6177 65.6428 -50.2557 -53.8496 -179.5891 64.5124 -100.8659 139.2215 24.2074 23.8781 -96.0345 148.9514 138.8362 18.9236 -96.0904 -63.034 176.0811 61.6481 61.5711 -59.3138 -173.7468 175.0048 54.1198 -60.3132 67.1594 -56.1321 -170.3159 -171.9047 64.8039 -49.3799 -58.0359 178.6726 64.4888 -47.0054 -168.6995 76.8787 73.4152 -48.2788 -162.7007 -172.2286 66.0774 -48.3445 -65.6818 59.0023 173.066 57.5972 -177.7187 -63.655 171.7905 -63.5254 50.5383 100.8252 -23.8549 -138.932 -138.5346 96.7853 -18.2917 -23.5419 -148.2219</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.2850"
                                 y3="0.5259"
                                 z3="-0.5322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="1.1549" y3="0.0328" z3="0.5673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.4850"
                                 y3="1.2058"
                                 z3="-0.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.2238"
                                 y3="-1.0802"
                                 z3="1.0719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7941"
                                 y3="1.7411"
                                 z3="0.4775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5472"
                                 y3="-1.8880"
                                 z3="0.0301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.0859"
                                 y3="1.3034"
                                 z3="-0.2164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5467"
                                 y3="-1.1345"
                                 z3="-0.8463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.4677"
                                 y3="-0.1732"
                                 z3="-0.0942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.2929"
                                 y3="-0.5332"
                                 z3="-0.2888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.6078"
                                 y3="0.4579"
                                 z3="1.4764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.3204"
                                 y3="0.9770"
                                 z3="-1.2271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.1931"
                                 y3="2.0459"
                                 z3="-0.1678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.4739"
                                 y3="-0.6735"
                                 z3="1.8119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.8368"
                                 y3="-1.7931"
                                 z3="1.6415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.7627"
                                 y3="2.8371"
                                 z3="0.4084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.8327"
                                 y3="1.5182"
                                 z3="1.5491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.1003"
                                 y3="-2.6680"
                                 z3="0.5707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.1544"
                                 y3="-2.4256"
                                 z3="-0.6187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.0441"
                                 y3="1.5831"
                                 z3="-1.2768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9065"
                                 y3="1.8913"
                                 z3="0.2155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1746"
                                 y3="-1.8951"
                                 z3="-1.3301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.0342"
                                 y3="-0.6304"
                                 z3="-1.6712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.5769"
                                 y3="-0.4585"
                                 z3="0.9578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.4705"
                                 y3="-0.2721"
                                 z3="-0.5314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.9289"
                                 y3="-0.9174"
                                 z3="-1.2475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.7883"
                                 y3="-1.3560"
                                 z3="0.2377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.9073"
                                 y3="1.2066"
                                 z3="-1.1898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.0934"
                                 y3="0.1165"
                                 z3="-0.9998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,10,2,1/E:(2,3)(4,5)(6,7)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.447320 0.000000 2.904166 1.538451 0.000000 3.810989 1.536339 2.614164 0.000000 4.374387 2.593252 1.529904 3.057641 0.000000 4.563864 2.622060 3.267518 1.527196 3.664900 0.000000 5.436065 3.568108 2.573189 3.560334 1.530302 3.551534 0.000000 5.118683 3.264888 3.172309 2.610960 3.253910 1.528018 2.575047 0.000000 5.811552 3.688258 3.259704 3.070279 2.606208 2.577656 1.530050 1.529050 0.000000 1.471461 1.532419 2.511369 2.536117 3.910144 3.162807 4.748919 3.926181 4.778157 0.000000 2.617651 1.101041 2.127763 2.108276 2.900608 3.498436 4.150164 4.228657 4.413023 2.137188 0.000000 3.078186 2.192664 1.094997 3.086552 2.175229 3.246769 2.630272 2.844205 3.221789 2.655535 3.039042 0.000000 2.611366 2.143456 1.098715 3.499843 2.111464 4.306202 3.362367 4.252271 4.281504 2.806414 2.323169 1.739617 0.000000 4.589411 2.168151 2.893998 1.095349 2.777309 2.157590 3.258938 2.903351 2.803347 3.476752 2.392927 3.548321 3.754096 0.000000 4.012034 2.142196 3.520664 1.099290 4.062672 2.126281 4.645673 3.507702 4.068962 2.726469 2.385100 4.021068 4.258924 1.732188 0.000000 4.755024 3.400961 2.133374 4.093733 1.098625 4.745116 2.119780 4.238223 3.495932 4.602358 3.524271 2.703320 2.187043 3.791771 5.051504 0.000000 4.719314 2.668501 2.187646 2.845276 1.095217 3.740464 2.175693 3.644798 2.869581 4.165993 2.661872 3.054476 2.707412 2.236370 3.709512 1.745163 0.000000 5.536085 3.518559 4.250489 2.127334 4.420702 1.098439 4.166888 2.135131 2.921627 4.099990 4.233834 4.305403 5.293951 2.431252 2.380004 5.517829 4.307336 0.000000 4.303428 2.907117 3.674043 2.161723 4.411655 1.096448 4.368779 2.147669 3.496257 2.874577 3.849206 3.460548 4.612648 3.061443 2.444224 5.439855 4.607307 1.745767 0.000000 5.483740 4.004714 2.786741 4.213422 2.159869 3.999654 1.097464 2.796084 2.159298 4.925895 4.709836 2.441452 3.453046 4.134953 5.311759 2.460569 3.075291 4.730314 4.619110 0.000000 6.384203 4.480263 3.481382 4.400229 2.133879 4.459123 1.097975 3.483094 2.133218 5.759017 4.901368 3.651017 4.120381 3.878690 5.442479 2.351090 2.493660 4.916883 5.357296 1.750908 0.000000 6.025373 4.289813 4.247023 3.490844 4.288957 2.120996 3.388008 1.098560 2.139695 4.785147 5.264941 3.805863 5.312610 3.775825 4.231943 5.235414 4.662736 2.316147 2.492341 3.481055 4.154682 0.000000 4.614091 3.200449 2.817127 3.051144 3.209139 2.170979 2.638579 1.094181 2.179652 3.604174 4.251111 2.148465 3.792579 3.528141 3.978253 4.052407 3.876521 3.030231 2.396512 2.464758 3.663893 1.736758 0.000000 6.127888 3.784204 3.662623 2.871141 2.871812 2.650241 2.173504 2.184735 1.095456 5.027379 4.315142 3.902409 4.663893 2.279983 3.728532 3.801860 2.701705 2.685532 3.716831 3.073344 2.486203 2.731328 3.053050 0.000000 6.802469 4.763867 4.238101 4.107487 3.497709 3.387049 2.120977 2.131643 1.098423 5.774410 5.509382 4.051564 5.220584 3.825152 5.058435 4.228774 3.806789 3.545816 4.217236 2.456014 2.357171 2.225176 2.713500 1.746706 0.000000 2.105653 2.189853 2.784957 2.883312 4.178274 2.950491 4.702525 3.505409 4.605869 1.095085 3.068255 2.485244 3.238565 3.897802 3.210273 4.907442 4.623803 3.942906 2.412241 4.694474 5.780161 4.219174 3.006967 5.037477 5.484773 0.000000 2.093085 2.169193 3.468921 2.710833 4.741637 3.384033 5.571036 4.473963 5.397658 1.095273 2.493630 3.698521 3.779156 3.685900 2.443371 5.497347 4.805459 4.117456 2.968989 5.855263 6.555623 5.232495 4.333809 5.487205 6.398354 1.771089 0.000000 1.019042 2.745198 2.628606 4.188784 4.094623 4.795652 5.088116 5.043497 5.656396 2.053337 3.059064 2.597337 2.165038 4.896682 4.615347 4.322230 4.646102 5.845746 4.593200 4.966456 6.020295 5.955328 4.375127 6.120555 6.579998 2.339225 2.935785 0.000000 1.019690 3.331305 3.859709 4.549487 5.358115 5.158864 6.340836 5.779212 6.629636 2.041919 3.525100 3.876552 3.581417 5.421253 4.607438 5.741637 5.720849 6.098724 4.703534 6.316372 7.322941 6.591165 5.225028 6.975366 7.588346 2.411507 2.324424 1.622113 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9380436 0.9356315 0.7409686</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.87476 -9.87469 -9.87378 -9.87332 -9.87275 -0.80490 -0.74020 -0.69571 -0.69207 -0.61734 -0.60533 -0.56537 -0.51454 -0.50150 -0.47175 -0.43022 -0.42585 -0.41107 -0.38718 -0.37989 -0.36924 -0.36088 -0.35752 -0.34259 -0.32807 -0.30849 -0.29225 -0.28779 -0.28466 -0.27929 -0.26514 -0.25541 -0.24635 -0.23512 -0.17240</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="98">0.06691 0.08568 0.09450 0.10336 0.10676 0.12030 0.12590 0.13087 0.13487 0.14658 0.15760 0.16232 0.16930 0.17744 0.18084 0.18491 0.19194 0.19567 0.20195 0.20861 0.22250 0.22622 0.23672 0.24823 0.25271 0.26959 0.28256 0.29534 0.30785 0.31163 0.31846 0.32132 0.33556 0.34230 0.35030 0.35709 0.36776 0.38403 0.39416 0.39961 0.40970 0.44128 0.46004 0.46666 0.48097 0.48455 0.49942 0.51785 0.52166 0.53237 0.53519 0.56853 0.57333 0.59339 0.60831 0.66775 0.67350 0.73173 0.78247 0.81903 0.87903 0.92678 0.94124 0.95577 0.96817 0.99168 0.99642 1.01134 1.04119 1.04892 1.07632 1.11115 1.12375 1.13312 1.14657 1.15777 1.16427 1.18842 1.20807 1.24956 1.25810 1.28990 1.33075 1.38653 1.42392 1.50909 1.52871 1.54066 22.48186 22.55290 22.57351 22.63785 22.67432 22.69311 22.70821 22.72215 22.72635 31.49815</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-13.96326 -9.90244 -9.88029 -9.87592 -9.87482 -9.87476 -9.87469 -9.87378 -9.87332 -9.87275 -0.80490 -0.74020 -0.69571 -0.69207 -0.61734 -0.60533 -0.56537 -0.51454 -0.50150 -0.47175 -0.43022 -0.42585 -0.41107 -0.38718 -0.37989 -0.36924 -0.36088 -0.35752 -0.34259 -0.32807 -0.30849 -0.29225 -0.28779 -0.28466 -0.27929 -0.26514 -0.25541 -0.24635 -0.23512 -0.17240 0.06691 0.08568 0.09450 0.10336 0.10676 0.12030 0.12590 0.13087 0.13487 0.14658 0.15760 0.16232 0.16930 0.17744 0.18084 0.18491 0.19194 0.19567 0.20195 0.20861 0.22250 0.22622 0.23672 0.24823 0.25271 0.26959 0.28256 0.29534 0.30785 0.31163 0.31846 0.32132 0.33556 0.34230 0.35030 0.35709 0.36776 0.38403 0.39416 0.39961 0.40970 0.44128 0.46004 0.46666 0.48097 0.48455 0.49942 0.51785 0.52166 0.53237 0.53519 0.56853 0.57333 0.59339 0.60831 0.66775 0.67350 0.73173 0.78247 0.81903 0.87903 0.92678 0.94124 0.95577 0.96817 0.99168 0.99642 1.01134 1.04119 1.04892 1.07632 1.11115 1.12375 1.13312 1.14657 1.15777 1.16427 1.18842 1.20807 1.24956 1.25810 1.28990 1.33075 1.38653 1.42392 1.50909 1.52871 1.54066 22.48186 22.55290 22.57351 22.63785 22.67432 22.69311 22.70821 22.72215 22.72635 31.49815</array>
                     <matrix cols="138"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.0342 2.4834 2.0454 0.3405 -13.1357 -19.6486 6.1189 1.9187 -0.0903 -4.9023</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1383.2441 -664.4943 -258.4772 -44.7841 -73.0153 4.9819 -3.1612 -1.1581 -1.5030 -346.8515 -254.1055 -153.7175 -12.6663 -2.0976 5.3926</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="3.372359"
                                 y3="0.468785"
                                 z3="-0.594562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.180919"
                                 y3="0.051348"
                                 z3="0.554985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.490818"
                                 y3="1.25178"
                                 z3="-0.160782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.23116"
                                 y3="-1.065943"
                                 z3="1.067472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.824537"
                                 y3="1.778065"
                                 z3="0.48614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.548931"
                                 y3="-1.916916"
                                 z3="0.033266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.14294"
                                 y3="1.312983"
                                 z3="-0.189572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.569409"
                                 y3="-1.166371"
                                 z3="-0.864926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.520551"
                                 y3="-0.190791"
                                 z3="-0.111512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.315796"
                                 y3="-0.532743"
                                 z3="-0.32473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.680777"
                                 y3="0.467095"
                                 z3="1.456038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.292678"
                                 y3="0.99394"
                                 z3="-1.221292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.226676"
                                 y3="2.08044"
                                 z3="-0.179244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.494434"
                                 y3="-0.615288"
                                 z3="1.772499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.841594"
                                 y3="-1.762539"
                                 z3="1.680609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.819534"
                                 y3="2.885994"
                                 z3="0.445099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.845526"
                                 y3="1.520823"
                                 z3="1.564432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.103003"
                                 y3="-2.691898"
                                 z3="0.603353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.161141"
                                 y3="-2.468793"
                                 z3="-0.61485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.103804"
                                 y3="1.604731"
                                 z3="-1.260748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.976382"
                                 y3="1.895518"
                                 z3="0.256037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.174677"
                                 y3="-1.93441"
                                 z3="-1.387166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.038424"
                                 y3="-0.612608"
                                 z3="-1.662621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.607146"
                                 y3="-0.49936"
                                 z3="0.950592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.540248"
                                 y3="-0.288949"
                                 z3="-0.535571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.865931"
                                 y3="-0.96076"
                                 z3="-1.25525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.787066"
                                 y3="-1.374162"
                                 z3="0.219754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.064576"
                                 y3="1.246844"
                                 z3="-1.18615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.252055"
                                 y3="0.066983"
                                 z3="-0.932599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,10,2,1/E:(2,3)(4,5)(6,7)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.509606 0.000000 3.017371 1.558717 0.000000 3.871030 1.553391 2.635881 0.000000 4.527258 2.647289 1.557447 3.088822 0.000000 4.632738 2.671823 3.340565 1.549929 3.732820 0.000000 5.594212 3.632371 2.634626 3.588286 1.552764 3.608707 0.000000 5.212284 3.326152 3.253892 2.643160 3.324142 1.552882 2.632914 0.000000 5.949351 3.768784 3.339429 3.118944 2.666467 2.624454 1.552423 1.556940 0.000000 1.480605 1.550164 2.557723 2.562857 3.982340 3.201681 4.827556 3.973426 4.853108 0.000000 2.658273 1.111126 2.155420 2.145362 2.989304 3.560813 4.247866 4.314950 4.532238 2.138705 0.000000 3.186380 2.198320 1.109245 3.079828 2.185943 3.279529 2.664296 2.874249 3.247993 2.688418 3.061451 0.000000 2.715488 2.158332 1.108379 3.527757 2.177531 4.379132 3.455924 4.339358 4.382327 2.834797 2.341630 1.771637 0.000000 4.661575 2.175673 2.862558 1.107538 2.737119 2.173048 3.207104 2.900909 2.799079 3.507503 2.450152 3.488831 3.746794 0.000000 4.069396 2.161564 3.549632 1.110771 4.091286 2.161280 4.675880 3.556417 4.121421 2.776159 2.392892 4.039866 4.286704 1.763406 0.000000 4.949320 3.471182 2.180543 4.136316 1.108700 4.828124 2.151412 4.324366 3.559477 4.702201 3.622792 2.755675 2.285979 3.758544 5.088682 0.000000 4.853719 2.699040 2.198764 2.845625 1.108750 3.774982 2.191577 3.694157 2.923033 4.216637 2.739397 3.055057 2.765429 2.174747 3.693283 1.765580 0.000000 5.608367 3.569879 4.321662 2.153863 4.480162 1.110221 4.212988 2.168090 2.962434 4.148672 4.296014 4.343116 5.367967 2.459587 2.409490 5.587332 4.328624 0.000000 4.352206 2.959657 3.762649 2.191597 4.496614 1.108523 4.448761 2.180285 3.554450 2.911185 3.900937 3.517896 4.692614 3.092684 2.496185 5.546075 4.656144 1.769704 0.000000 5.632277 4.061932 2.840170 4.243249 2.172140 4.061294 1.110886 2.849782 2.172170 4.997779 4.795643 2.473408 3.533843 4.088905 5.354013 2.490160 3.093857 4.789311 4.705396 0.000000 6.562438 4.557793 3.551001 4.440383 2.167298 4.525130 1.110198 3.551238 2.166923 5.851572 5.016923 3.698932 4.229582 3.842377 5.476105 2.380920 2.528407 4.967350 5.445154 1.773862 0.000000 6.096981 4.356054 4.331361 3.545071 4.372027 2.158931 3.461329 1.108588 2.187951 4.822633 5.358690 3.832830 5.398823 3.814024 4.305656 5.331969 4.734681 2.384206 2.517555 3.542107 4.243959 0.000000 4.665315 3.206883 2.840783 3.044793 3.221528 2.194734 2.664157 1.106759 2.186452 3.612080 4.276195 2.132510 3.818847 3.477928 4.004247 4.090307 3.873320 3.076078 2.445854 2.492615 3.705081 1.764683 0.000000 6.251343 3.848275 3.728140 2.896663 2.929177 2.662180 2.190901 2.194973 1.109404 5.085560 4.424454 3.918674 4.757109 2.269916 3.744643 3.861567 2.749772 2.681463 3.740680 3.093635 2.520750 2.776960 3.050016 0.000000 6.954263 4.857420 4.331721 4.170969 3.562517 3.452801 2.153687 2.182327 1.108712 5.864908 5.638901 4.099675 5.335216 3.835448 5.126740 4.294678 3.866111 3.607143 4.296311 2.485010 2.390916 2.301639 2.762992 1.767380 0.000000 2.179320 2.184160 2.825621 2.842284 4.215711 2.899322 4.730394 3.463552 4.598067 1.118680 3.069876 2.509409 3.288667 3.854600 3.211135 4.990033 4.632587 3.907149 2.364442 4.726582 5.821538 4.158354 2.953378 5.008697 5.495093 0.000000 2.098126 2.173516 3.509008 2.710402 4.801164 3.385002 5.629676 4.494283 5.448019 1.107495 2.478408 3.729141 3.811600 3.708794 2.463696 5.586348 4.835786 4.125071 2.964838 5.914922 6.626421 5.245470 4.331013 5.513341 6.463986 1.787464 0.000000 1.024735 2.830004 2.770493 4.296049 4.266608 4.955178 5.302430 5.234559 5.866454 2.114153 3.082866 2.783633 2.255353 4.988756 4.713422 4.520409 4.788492 6.007056 4.749976 5.181293 6.244505 6.132744 4.529811 6.307402 6.812166 2.512975 2.987181 0.000000 1.024489 3.412481 4.018252 4.631565 5.541877 5.283769 6.557481 5.951066 6.827066 2.116193 3.532300 4.076672 3.711397 5.505652 4.669824 5.963714 5.859534 6.216688 4.823557 6.547465 7.550277 6.746487 5.383674 7.135530 7.810525 2.618004 2.356058 1.693064 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8902835 0.8976575 0.7125428</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 4851 NPrTT= 23703 LenC2= 4726 LenP2D= 16668.</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= 138 RedAO= T EigKep= 2.38D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29.</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">-408.189272133047</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.259926131893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070653998846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.501885969152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241959837259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503056840288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001170871136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503778829913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000721989626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503836585343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057755430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503838682026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002096683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503636600245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000202081781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503637229842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000629597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503637218553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503637251455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503637252028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503637252084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.503637252100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-408.503637252</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">4.068700446337e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.131443977095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.244900868501e+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=47418848.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77672 IEndB=       77672 NGot=  4160749568 MDV=  4114673461</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4114673461 LenY=  4114653976</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=   9591 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.50183948e-01 -2.21293605e-01 -5.27517313e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011978809 0.001684801 -0.002912454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002153990 -0.005348025 -0.001112518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006508004 0.005863494 0.007284866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001373104 -0.000788286 -0.000702097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004191060 0.007703989 -0.008240096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008527 -0.005252031 0.000595200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005669919 0.001834045 0.010267868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002730752 -0.008988206 -0.001888685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006464280 0.004318329 -0.009277821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000670249 0.005401185 0.006986706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006211946 0.002488859 0.002998204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003877028 -0.004129545 -0.007266088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007808339 0.001981538 -0.000258061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005917218 0.004649404 0.003713640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005459035 -0.004032145 0.003929172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000907310 0.007261520 0.001395486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230002 -0.003764605 0.007084524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003678512 -0.005521630 0.003959023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005600482 -0.004054157 -0.004278976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001623599 0.000891899 -0.007439358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006641099 0.005041548 0.002275511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826214 -0.005395179 -0.004216129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003021140 0.006437908 -0.004034297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001289174 -0.002361305 0.007551936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007604706 -0.000256286 -0.000898473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011378309 -0.009473054 -0.007457728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002602307 -0.005182271 0.004182482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004940570 0.011309396 -0.002307050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013596252 -0.002321193 0.000065213</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013596252</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005452850</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">-408.512837090897</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512844490871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007399974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512844504751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512844539577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512844542668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512844542712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512844542726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-408.512844543</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.061858670947e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.112909992579e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.156786528376e+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=47418848.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77672 IEndB=       77672 NGot=  4160749568 MDV=  4114673461</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4114673461 LenY=  4114653976</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=   9591 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="138">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-13.963184 -9.907992 -9.884736 -9.882829 -9.881558 -9.881357 -9.881318 -9.880208 -9.878770 -9.878695 -0.788997 -0.730515 -0.688697 -0.683897 -0.612932 -0.600065 -0.562351 -0.511975 -0.498300 -0.466764 -0.431607 -0.419043 -0.408462 -0.382391 -0.375868 -0.364091 -0.357388 -0.353979 -0.341540 -0.324470 -0.306222 -0.291039 -0.285258 -0.282940 -0.277307 -0.267735 -0.251210 -0.248908 -0.239393 -0.165515 0.066136 0.081892 0.092897 0.100565 0.105934 0.117998 0.124811 0.129469 0.131733 0.141544 0.152052 0.159701 0.163783 0.171149 0.176993 0.179389 0.187716 0.189242 0.192017 0.202888 0.214630 0.220208 0.228316 0.239793 0.246242 0.260923 0.280551 0.290116 0.302012 0.310053 0.315232 0.318144 0.331096 0.338006 0.343666 0.346764 0.361793 0.376774 0.388582 0.394609 0.404712 0.423334 0.443527 0.450309 0.465367 0.474497 0.488207 0.506497 0.512783 0.519957 0.525829 0.557108 0.569651 0.583011 0.605906 0.666343 0.672867 0.734947 0.770121 0.812204 0.874056 0.922752 0.937233 0.950217 0.967672 0.985094 0.987926 1.007460 1.029459 1.044603 1.066551 1.101840 1.111110 1.118610 1.135353 1.138293 1.149564 1.165925 1.202269 1.234118 1.258371 1.266551 1.310772 1.366645 1.416277 1.461748 1.512760 1.525535 22.478862 22.547109 22.568488 22.632587 22.664060 22.681742 22.694378 22.703914 22.711172 31.486908</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="138">22.049951 15.959631 15.958830 15.958984 15.958452 15.958589 15.958854 15.958431 15.957827 15.957979 1.740729 1.322679 1.409166 1.374344 1.459606 1.371676 1.420114 1.302400 1.313040 1.179418 1.219012 0.909329 1.058308 1.033524 1.072022 1.004084 1.057275 1.162217 1.196096 1.107241 1.122037 1.287864 1.159675 1.239067 1.179442 1.247644 1.245862 1.329860 1.275261 1.616415 1.175511 1.045854 1.122742 1.048735 0.971213 1.009946 1.032772 1.144070 1.028900 1.139736 1.264968 1.280570 1.177181 1.190437 1.302663 1.125339 1.310387 1.132954 1.297387 1.346680 1.301615 1.279059 1.495250 1.519405 1.286870 1.372537 1.306009 1.360862 1.080466 1.435321 1.391370 1.366636 1.263717 1.491987 1.571951 1.762981 1.609189 1.913408 1.645288 1.570517 1.716803 2.617051 2.514217 2.250600 2.362093 2.043850 2.098558 2.145706 2.308382 2.365224 1.810080 1.976633 1.733610 2.057633 1.735641 1.837305 1.515000 2.079773 1.788330 2.459807 3.040673 2.950942 2.985156 2.921798 3.135288 2.940170 3.057546 3.002824 3.069470 3.062174 2.860926 2.738338 2.695614 2.652790 2.612600 2.682958 2.686902 2.736005 2.703516 2.780153 2.691727 2.797967 2.730768 2.929579 2.829811 3.195118 2.936729 2.914418 57.421965 57.416623 57.413796 57.401339 57.392176 57.390120 57.384589 57.373227 57.377677 80.072548</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.061858670947D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT751.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:14:42.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.526658 0.052504 -0.481914 -0.445417 -0.392784 -0.442531 -0.436307 -0.401771 -0.367678 -0.549009 0.225224 0.199789 0.225270 0.207223 0.193192 0.189800 0.203171 0.197735 0.208106 0.201274 0.202173 0.204530 0.202502 0.200444 0.191082 0.206007 0.221769 0.256862 0.255411</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="35">-9.88136 -9.88132 -9.88021 -9.87877 -9.87869 -0.78900 -0.73052 -0.68870 -0.68390 -0.61293 -0.60007 -0.56235 -0.51198 -0.49830 -0.46676 -0.43161 -0.41904 -0.40846 -0.38239 -0.37587 -0.36409 -0.35739 -0.35398 -0.34154 -0.32447 -0.30622 -0.29104 -0.28526 -0.28294 -0.27731 -0.26774 -0.25121 -0.24891 -0.23939 -0.16551</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">0.06614 0.08189 0.09290 0.10056 0.10593 0.11800 0.12481 0.12947 0.13173 0.14154 0.15205 0.15970 0.16378 0.17115 0.17699 0.17939 0.18772 0.18924 0.19202 0.20289 0.21463 0.22021 0.22832 0.23979 0.24624 0.26092 0.28055 0.29012 0.30201 0.31005 0.31523 0.31814 0.33110 0.33801 0.34367 0.34676 0.36179 0.37677 0.38858 0.39461 0.40471 0.42333 0.44353 0.45031 0.46537 0.47450 0.48821 0.50650 0.51278 0.51996 0.52583 0.55711 0.56965 0.58301 0.60591 0.66634 0.67287 0.73495 0.77012 0.81220 0.87406 0.92275 0.93723 0.95022 0.96767 0.98509 0.98793 1.00746 1.02946 1.04460 1.06655 1.10184 1.11111 1.11861 1.13535 1.13829 1.14956 1.16593 1.20227 1.23412 1.25837 1.26655 1.31077 1.36664 1.41628 1.46175 1.51276 1.52553 22.47886 22.54711 22.56849 22.63259 22.66406 22.68174 22.69438 22.70391 22.71117 31.48691</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="138">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-13.96318 -9.90799 -9.88474 -9.88283 -9.88156 -9.88136 -9.88132 -9.88021 -9.87877 -9.87869 -0.78900 -0.73052 -0.68870 -0.68390 -0.61293 -0.60007 -0.56235 -0.51198 -0.49830 -0.46676 -0.43161 -0.41904 -0.40846 -0.38239 -0.37587 -0.36409 -0.35739 -0.35398 -0.34154 -0.32447 -0.30622 -0.29104 -0.28526 -0.28294 -0.27731 -0.26774 -0.25121 -0.24891 -0.23939 -0.16551 0.06614 0.08189 0.09290 0.10056 0.10593 0.11800 0.12481 0.12947 0.13173 0.14154 0.15205 0.15970 0.16378 0.17115 0.17699 0.17939 0.18772 0.18924 0.19202 0.20289 0.21463 0.22021 0.22832 0.23979 0.24624 0.26092 0.28055 0.29012 0.30201 0.31005 0.31523 0.31814 0.33110 0.33801 0.34367 0.34676 0.36179 0.37677 0.38858 0.39461 0.40471 0.42333 0.44353 0.45031 0.46537 0.47450 0.48821 0.50650 0.51278 0.51996 0.52583 0.55711 0.56965 0.58301 0.60591 0.66634 0.67287 0.73495 0.77012 0.81220 0.87406 0.92275 0.93723 0.95022 0.96767 0.98509 0.98793 1.00746 1.02946 1.04460 1.06655 1.10184 1.11111 1.11861 1.13535 1.13829 1.14956 1.16593 1.20227 1.23412 1.25837 1.26655 1.31077 1.36664 1.41628 1.46175 1.51276 1.52553 22.47886 22.54711 22.56849 22.63259 22.66406 22.68174 22.69438 22.70391 22.71117 31.48691</array>
                        <matrix cols="138"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="138">0.59309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11208 0.03179 0.03190 -0.00984 0.03193 -0.00581 0.02735 -0.00248 0.00898 -0.00542 -0.00254 -0.00185 0.00274 -0.00914 0.00247 -0.00295 -0.00247 -0.01307 0.00567 -0.00566 -0.00442 0.00519 0.00091 -0.00039 -0.00019 0.00594 -0.00065 0.00343 0.00417 -0.03427 -0.06424 0.02737 -0.00429 0.00667 0.00355 0.00751 0.00458 -0.00653 -0.01120 -0.01588 -0.01007 -0.00529 0.00890 -0.00397 -0.01457 -0.00758 0.00397 -0.01128 -0.01023 0.01083 0.00573 0.01095 -0.01217 0.00794 0.01488 0.01158 0.00314 0.01261 -0.00272 -0.00809 0.00692 0.00148 -0.00612 -0.01188 -0.00156 0.00109 0.00106 0.00803 -0.00808 -0.00275 0.00783 -0.00324 0.00114 0.00595 -0.00571 -0.00407 -0.00577 -0.00786 0.00934 -0.00844 0.00677 0.00989 0.00426 0.01287 0.00185 -0.01386 0.01329 -0.00439 -0.01191 0.00407 -0.00570 0.01410 0.02150 0.00187 0.07772 0.04108 -0.03207 -0.01419 -0.03039 0.01953 0.00227 -0.00492 0.01447 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                           <scalar dataType="xsd:string" dictRef="x:label">1   N  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">2   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">3   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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="138">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">1.15931 0.83119 0.83104 0.77355 0.93474 0.96929 1.16985 0.18279 0.23307 0.49400 1.17436 0.81409 0.72568 0.55185 0.86751 0.85560 0.88103 0.00723 0.02030 0.07163 1.17431 0.81419 0.72279 0.63976 0.87765 0.88692 0.88626 0.10891 0.16548 0.16895 1.17430 0.81420 0.72058 0.65832 0.89257 0.87930 0.88059 0.12484 0.10359 0.17391 1.17431 0.81422 0.72315 0.63678 0.84965 0.90460 0.89297 0.06285 0.15385 0.16994 1.17432 0.81424 0.72418 0.62620 0.88415 0.88123 0.88096 0.14281 0.18541 0.11809 1.17434 0.81424 0.72613 0.61617 0.87640 0.86430 0.89887 0.14158 0.11837 0.19163 1.17432 0.81424 0.72441 0.62398 0.87674 0.89180 0.87946 0.12289 0.10779 0.17066 1.17432 0.81425 0.72450 0.62838 0.89078 0.85448 0.90139 0.15275 0.06623 0.15794 1.17437 0.81424 0.73038 0.64211 0.84915 0.85340 0.91054 0.13858 0.13240 0.23086 0.51511 0.27088 0.51575 0.29687 0.51707 0.27261 0.51704 0.28354 0.51396 0.29996 0.51579 0.29540 0.51453 0.29081 0.51500 0.29167 0.51593 0.28144 0.51409 0.29264 0.51529 0.28773 0.51648 0.28467 0.51678 0.28767 0.51433 0.29317 0.51592 0.29410 0.51550 0.29307 0.51728 0.27434 0.50384 0.22985 0.50418 0.22690</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">N C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.578825 0.030707 -0.445213 -0.422197 -0.382328 -0.431589 -0.422033 -0.386281 -0.365021 -0.476026 0.214004 0.187379 0.210319 0.199419 0.186076 0.188812 0.194659 0.193334 0.202627 0.193269 0.196979 0.198859 0.195548 0.192505 0.189977 0.191429 0.208378 0.266310 0.268922</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">-5.00952820e-02 -1.43752637e-01 -4.25447307e-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">-0.1273 -0.3654 -1.0814</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1485</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.3297 -64.3602 -63.6456</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1203 -4.8334 -1.4852</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2179 -0.2484 0.4662 -2.1203 -4.8334 -1.4852</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.4340 3.3877 4.2768 2.0803 -9.5628 -17.8457 4.7448 1.7835 0.1692 -5.3688</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1379.3503 -680.3602 -266.8817 -32.9147 -67.5498 9.9660 -6.2359 7.3569 -5.3400 -352.9659 -270.1839 -157.5027 -14.3940 -1.4723 7.1619</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">-408.5128445</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.541E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.19E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.161968,-0.18467,0.3466379,-1.5763563,-3.5935372,-1.1042289</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H19N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0500953 -0.1437526 -0.4254473</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="3.3723592"
                        y3="0.46878531"
                        z3="-0.59456205">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007441 0.000064505 0.000026133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018060 0.000017177 0.000024461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000048275 -0.000005186 -0.000006310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001639 -0.000024923 -0.000005489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008817 0.000009777 -0.000028811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019345 0.000038193 0.000011946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012161 -0.000007896 0.000002500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004964 -0.000016289 0.000019631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001735 0.000013965 -0.000023892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040152 -0.000069024 -0.000000948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016748 0.000008970 0.000010848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022444 -0.000015128 -0.000044047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015141 -0.000030384 -0.000018090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001029 0.000040307 0.000013854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000761 0.000010773 0.000009347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012575 0.000006295 -0.000023399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007137 0.000005781 0.000005972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016596 0.000000965 0.000030277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003558 -0.000010676 0.000012856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011370 -0.000000132 -0.000020777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014364 0.000017742 -0.000005066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004753 -0.000004065 0.000016122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003136 0.000013588 0.000000378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003012 0.000023646 0.000031784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001351 0.000015099 0.000014473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000022932 -0.000005800 0.000006687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001647 -0.000013597 -0.000004474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000016009 -0.000040194 -0.000064877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006283 -0.000043488 0.000008912</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.18091875"
                        y3="0.05134842"
                        z3="0.55498476"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.49081813"
                        y3="1.25178035"
                        z3="-0.16078168"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.23116018"
                        y3="-1.06594277"
                        z3="1.0674715"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.8245367"
                        y3="1.77806505"
                        z3="0.48614043"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5489309"
                        y3="-1.91691646"
                        z3="0.03326616"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.14294004"
                        y3="1.31298251"
                        z3="-0.18957177"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.56940884"
                        y3="-1.16637082"
                        z3="-0.86492631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.52055147"
                        y3="-0.19079056"
                        z3="-0.11151169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.31579635"
                        y3="-0.53274271"
                        z3="-0.32473032"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.68077674"
                        y3="0.46709548"
                        z3="1.45603769"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.29267797"
                        y3="0.99393985"
                        z3="-1.22129247"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.22667586"
                        y3="2.08043958"
                        z3="-0.17924399"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.49443447"
                        y3="-0.61528773"
                        z3="1.77249869"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.84159367"
                        y3="-1.76253921"
                        z3="1.68060905"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.81953435"
                        y3="2.88599376"
                        z3="0.44509922"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.84552575"
                        y3="1.52082295"
                        z3="1.5644321"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.10300263"
                        y3="-2.69189817"
                        z3="0.60335303"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.16114093"
                        y3="-2.46879251"
                        z3="-0.61484985"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.10380413"
                        y3="1.604731"
                        z3="-1.26074837"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.97638183"
                        y3="1.89551762"
                        z3="0.25603748"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1746767"
                        y3="-1.93440971"
                        z3="-1.38716587"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.03842374"
                        y3="-0.61260789"
                        z3="-1.66262141"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.60714606"
                        y3="-0.49936011"
                        z3="0.95059153"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.54024794"
                        y3="-0.28894854"
                        z3="-0.53557112"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.86593123"
                        y3="-0.96076016"
                        z3="-1.25525013"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.78706618"
                        y3="-1.37416244"
                        z3="0.21975364"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.06457558"
                        y3="1.24684449"
                        z3="-1.18614966"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.25205476"
                        y3="0.06698341"
                        z3="-0.93259858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,10,2,1/E:(2,3)(4,5)(6,7)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s1;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078473</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H19N)]</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="3.37236"
                        y3="0.46879"
                        z3="-0.59456"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.18092"
                        y3="0.05135"
                        z3="0.55499"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.49082"
                        y3="1.25178"
                        z3="-0.16078"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.23116"
                        y3="-1.06594"
                        z3="1.06747"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.82454"
                        y3="1.77807"
                        z3="0.48614"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.54893"
                        y3="-1.91692"
                        z3="0.03327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.14294"
                        y3="1.31298"
                        z3="-0.18957"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.56941"
                        y3="-1.16637"
                        z3="-0.86493"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.52055"
                        y3="-0.19079"
                        z3="-0.11151"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3158"
                        y3="-0.53274"
                        z3="-0.32473"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.68078"
                        y3="0.4671"
                        z3="1.45604"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.29268"
                        y3="0.99394"
                        z3="-1.22129"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.22668"
                        y3="2.08044"
                        z3="-0.17924"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.49443"
                        y3="-0.61529"
                        z3="1.7725"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.84159"
                        y3="-1.76254"
                        z3="1.68061"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.81953"
                        y3="2.88599"
                        z3="0.4451"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.84553"
                        y3="1.52082"
                        z3="1.56443"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.1030"
                        y3="-2.6919"
                        z3="0.60335"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.16114"
                        y3="-2.46879"
                        z3="-0.61485"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.1038"
                        y3="1.60473"
                        z3="-1.26075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.97638"
                        y3="1.89552"
                        z3="0.25604"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.17468"
                        y3="-1.93441"
                        z3="-1.38717"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.03842"
                        y3="-0.61261"
                        z3="-1.66262"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.60715"
                        y3="-0.49936"
                        z3="0.95059"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.54025"
                        y3="-0.28895"
                        z3="-0.53557"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.86593"
                        y3="-0.96076"
                        z3="-1.25525"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.78707"
                        y3="-1.37416"
                        z3="0.21975"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.06458"
                        y3="1.24684"
                        z3="-1.18615"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.25206"
                        y3="0.06698"
                        z3="-0.9326"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
               </bondArray>
               <formula concise="C 9 H 19 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">122.10300000000001</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/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,10,2,1/E:(2,3)(4,5)(6,7)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s1;/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-23560.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=000078473-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078473</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000160 0.000047 0.029981 0.005896</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.478506e-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">582.5326352425</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="3.372359"
                                 y3="0.468785"
                                 z3="-0.594562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.180919"
                                 y3="0.051348"
                                 z3="0.554985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.490818"
                                 y3="1.25178"
                                 z3="-0.160782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.23116"
                                 y3="-1.065943"
                                 z3="1.067472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.824537"
                                 y3="1.778065"
                                 z3="0.48614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.548931"
                                 y3="-1.916916"
                                 z3="0.033266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.14294"
                                 y3="1.312983"
                                 z3="-0.189572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.569409"
                                 y3="-1.166371"
                                 z3="-0.864926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.520551"
                                 y3="-0.190791"
                                 z3="-0.111512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.315796"
                                 y3="-0.532743"
                                 z3="-0.32473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.680777"
                                 y3="0.467095"
                                 z3="1.456038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.292678"
                                 y3="0.99394"
                                 z3="-1.221292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.226676"
                                 y3="2.08044"
                                 z3="-0.179244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.494434"
                                 y3="-0.615288"
                                 z3="1.772499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.841594"
                                 y3="-1.762539"
                                 z3="1.680609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.819534"
                                 y3="2.885994"
                                 z3="0.445099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.845526"
                                 y3="1.520823"
                                 z3="1.564432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.103003"
                                 y3="-2.691898"
                                 z3="0.603353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.161141"
                                 y3="-2.468793"
                                 z3="-0.61485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.103804"
                                 y3="1.604731"
                                 z3="-1.260748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.976382"
                                 y3="1.895518"
                                 z3="0.256037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.174677"
                                 y3="-1.93441"
                                 z3="-1.387166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.038424"
                                 y3="-0.612608"
                                 z3="-1.662621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.607146"
                                 y3="-0.49936"
                                 z3="0.950592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.540248"
                                 y3="-0.288949"
                                 z3="-0.535571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.865931"
                                 y3="-0.96076"
                                 z3="-1.25525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.787066"
                                 y3="-1.374162"
                                 z3="0.219754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.064576"
                                 y3="1.246844"
                                 z3="-1.18615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.252055"
                                 y3="0.066983"
                                 z3="-0.932599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,10,2,1/E:(2,3)(4,5)(6,7)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.509606 0.000000 3.017371 1.558717 0.000000 3.871031 1.553391 2.635881 0.000000 4.527258 2.647290 1.557448 3.088823 0.000000 4.632737 2.671822 3.340564 1.549929 3.732819 0.000000 5.594212 3.632372 2.634626 3.588286 1.552763 3.608707 0.000000 5.212284 3.326153 3.253891 2.643160 3.324142 1.552882 2.632914 0.000000 5.949350 3.768784 3.339428 3.118943 2.666467 2.624453 1.552424 1.556939 0.000000 1.480606 1.550163 2.557723 2.562857 3.982340 3.201680 4.827556 3.973426 4.853107 0.000000 2.658273 1.111126 2.155421 2.145362 2.989305 3.560813 4.247867 4.314950 4.532238 2.138705 0.000000 3.186379 2.198320 1.109244 3.079828 2.185943 3.279528 2.664295 2.874249 3.247993 2.688418 3.061451 0.000000 2.715488 2.158333 1.108380 3.527758 2.177531 4.379132 3.455924 4.339359 4.382327 2.834797 2.341631 1.771637 0.000000 4.661575 2.175673 2.862558 1.107538 2.737120 2.173048 3.207105 2.900909 2.799079 3.507503 2.450152 3.488831 3.746795 0.000000 4.069396 2.161564 3.549631 1.110771 4.091287 2.161280 4.675880 3.556417 4.121421 2.776158 2.392891 4.039866 4.286704 1.763406 0.000000 4.949319 3.471182 2.180543 4.136316 1.108700 4.828124 2.151412 4.324366 3.559478 4.702201 3.622792 2.755675 2.285978 3.758544 5.088683 0.000000 4.853719 2.699040 2.198764 2.845625 1.108750 3.774982 2.191577 3.694157 2.923033 4.216636 2.739398 3.055057 2.765429 2.174748 3.693283 1.765580 0.000000 5.608367 3.569879 4.321662 2.153863 4.480162 1.110222 4.212988 2.168089 2.962433 4.148671 4.296014 4.343116 5.367967 2.459587 2.409491 5.587332 4.328624 0.000000 4.352206 2.959657 3.762649 2.191597 4.496615 1.108524 4.448762 2.180285 3.554450 2.911185 3.900937 3.517896 4.692615 3.092684 2.496186 5.546076 4.656145 1.769705 0.000000 5.632276 4.061932 2.840170 4.243249 2.172139 4.061293 1.110885 2.849782 2.172170 4.997778 4.795643 2.473408 3.533843 4.088905 5.354013 2.490160 3.093856 4.789311 4.705397 0.000000 6.562438 4.557794 3.551002 4.440383 2.167298 4.525130 1.110198 3.551239 2.166924 5.851572 5.016924 3.698932 4.229582 3.842378 5.476105 2.380920 2.528407 4.967350 5.445154 1.773862 0.000000 6.096981 4.356054 4.331361 3.545072 4.372027 2.158931 3.461329 1.108588 2.187951 4.822633 5.358690 3.832830 5.398824 3.814024 4.305656 5.331970 4.734681 2.384206 2.517555 3.542107 4.243960 0.000000 4.665315 3.206883 2.840782 3.044793 3.221527 2.194734 2.664156 1.106759 2.186451 3.612080 4.276195 2.132510 3.818847 3.477928 4.004247 4.090307 3.873320 3.076078 2.445854 2.492615 3.705081 1.764683 0.000000 6.251343 3.848275 3.728140 2.896663 2.929177 2.662180 2.190901 2.194973 1.109405 5.085560 4.424454 3.918674 4.757109 2.269917 3.744643 3.861567 2.749772 2.681463 3.740680 3.093635 2.520750 2.776961 3.050016 0.000000 6.954263 4.857420 4.331721 4.170969 3.562517 3.452800 2.153688 2.182327 1.108712 5.864908 5.638902 4.099675 5.335217 3.835449 5.126740 4.294678 3.866111 3.607142 4.296311 2.485010 2.390917 2.301639 2.762991 1.767380 0.000000 2.179319 2.184160 2.825620 2.842284 4.215711 2.899322 4.730394 3.463552 4.598066 1.118680 3.069875 2.509408 3.288667 3.854600 3.211134 4.990033 4.632587 3.907149 2.364442 4.726581 5.821538 4.158354 2.953378 5.008697 5.495092 0.000000 2.098126 2.173515 3.509008 2.710402 4.801164 3.385002 5.629676 4.494283 5.448018 1.107495 2.478407 3.729141 3.811600 3.708793 2.463695 5.586347 4.835786 4.125071 2.964838 5.914922 6.626421 5.245471 4.331013 5.513341 6.463985 1.787464 0.000000 1.024735 2.830004 2.770493 4.296050 4.266609 4.955178 5.302430 5.234559 5.866454 2.114154 3.082866 2.783633 2.255353 4.988757 4.713421 4.520409 4.788493 6.007056 4.749977 5.181293 6.244506 6.132745 4.529812 6.307402 6.812167 2.512974 2.987181 0.000000 1.024490 3.412481 4.018252 4.631566 5.541878 5.283769 6.557482 5.951066 6.827065 2.116193 3.532301 4.076673 3.711397 5.505652 4.669823 5.963714 5.859535 6.216689 4.823557 6.547465 7.550278 6.746487 5.383674 7.135530 7.810525 2.618004 2.356058 1.693064 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H19N</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="-3.361434"
                                 y3="-0.492283"
                                 z3="-0.470732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.141514"
                                 y3="-0.064042"
                                 z3="0.61862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.462845"
                                 y3="-1.255131"
                                 z3="-0.123213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.186164"
                                 y3="1.057811"
                                 z3="1.110327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.87432"
                                 y3="-1.774661"
                                 z3="0.483188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.557742"
                                 y3="1.920474"
                                 z3="0.059282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.169427"
                                 y3="-1.295628"
                                 z3="-0.226953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.558031"
                                 y3="1.182825"
                                 z3="-0.871705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.537596"
                                 y3="0.210598"
                                 z3="-0.151089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.305326"
                                 y3="0.51597"
                                 z3="-0.225262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.612413"
                                 y3="-0.488586"
                                 z3="1.531098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.296852"
                                 y3="-0.98997"
                                 z3="-1.18743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.192576"
                                 y3="-2.089393"
                                 z3="-0.125523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.562565"
                                 y3="0.60899"
                                 z3="1.791945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.784262"
                                 y3="1.746268"
                                 z3="1.744455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.876622"
                                 y3="-2.882355"
                                 z3="0.436018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.923928"
                                 y3="-1.52315"
                                 z3="1.561895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.121827"
                                 y3="2.696633"
                                 z3="0.617832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.174631"
                                 y3="2.470323"
                                 z3="-0.565315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.102144"
                                 y3="-1.581823"
                                 z3="-1.298229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.019604"
                                 y3="-1.874066"
                                 z3="0.191552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.14235"
                                 y3="1.9584"
                                 z3="-1.406516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.008875"
                                 y3="0.629297"
                                 z3="-1.657167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.65193"
                                 y3="0.514033"
                                 z3="0.90987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.54407"
                                 y3="0.31902"
                                 z3="-0.603302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.885329"
                                 y3="0.952554"
                                 z3="-1.165709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.767375"
                                 y3="1.350703"
                                 z3="0.337122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.064623"
                                 y3="-1.264678"
                                 z3="-1.075209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.253412"
                                 y3="-0.095517"
                                 z3="-0.781426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 19 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">122.10300000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-8,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,7,8,5,6,3,4,10,2,1/E:(2,3)(4,5)(6,7)/rA:29NCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7s8;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8902835 0.8976576 0.7125428</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= 4851 NPrTT= 23703 LenC2= 4726 LenP2D= 16668.</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= 138 RedAO= T EigKep= 2.38D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29.</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">-408.224699569953</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.290872806177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066173236224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.511242572219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220369766042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512200343592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000957771373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512901106081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000700762489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512956621553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055515473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512958314845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001693292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512825127885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000133186960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512825503303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512825494686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512825517860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512825518178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512825518216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-408.512825518220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-408.512825518</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">4.061859641413e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.112910121953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.156786970512e+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=47418808.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77632 IEndB=       77632 NGot=   939524096 MDV=   893448029</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448029 LenY=   893428544</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=   9591 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523664 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=47349529.</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= 9591 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 4.36D-15 1.11D-09 XBig12= 8.71D+01 1.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 4.36D-15 1.11D-09 XBig12= 3.60D+00 2.92D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 4.36D-15 1.11D-09 XBig12= 8.14D-03 8.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 4.36D-15 1.11D-09 XBig12= 1.65D-06 1.19D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 4 Test12= 4.36D-15 1.11D-09 XBig12= 8.23D-11 8.70D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.36D-15 1.11D-09 XBig12= 2.62D-15 4.49D-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 383 with 90 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 100.35 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">113.183 -0.588 101.832 -0.416 0.577 86.030</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">160.876 0.339 157.431 0.216 1.645 149.389</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">PT1132S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:20:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-13.96318 -9.90799 -9.88473 -9.88283 -9.88156 -9.88136 -9.88132 -9.88021 -9.87876 -9.87870 -0.78899 -0.73051 -0.68869 -0.68390 -0.61293 -0.60007 -0.56235 -0.51198 -0.49830 -0.46676 -0.43160 -0.41904 -0.40845 -0.38239 -0.37587 -0.36409 -0.35739 -0.35398 -0.34154 -0.32447 -0.30622 -0.29104 -0.28526 -0.28294 -0.27731 -0.26774 -0.25121 -0.24891 -0.23939 -0.16551</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">0.06614 0.08189 0.09290 0.10056 0.10593 0.11799 0.12481 0.12947 0.13173 0.14154 0.15205 0.15970 0.16378 0.17115 0.17700 0.17940 0.18772 0.18924 0.19202 0.20288 0.21463 0.22021 0.22832 0.23979 0.24624 0.26092 0.28055 0.29011 0.30201 0.31005 0.31523 0.31814 0.33109 0.33800 0.34367 0.34676 0.36179 0.37678 0.38859 0.39460 0.40470 0.42333 0.44353 0.45031 0.46537 0.47450 0.48821 0.50650 0.51278 0.51996 0.52583 0.55710 0.56965 0.58301 0.60594 0.66635 0.67288 0.73497 0.77013 0.81220 0.87405 0.92277 0.93723 0.95021 0.96767 0.98509 0.98792 1.00747 1.02946 1.04460 1.06655 1.10184 1.11111 1.11861 1.13535 1.13829 1.14956 1.16593 1.20227 1.23412 1.25837 1.26655 1.31077 1.36664 1.41628 1.46175 1.51276 1.52554 22.47886 22.54711 22.56849 22.63259 22.66406 22.68174 22.69438 22.70392 22.71117 31.48691</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">N C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.578806 0.030902 -0.445228 -0.422161 -0.382416 -0.431658 -0.421981 -0.386292 -0.365086 -0.476089 0.213982 0.187384 0.210312 0.199409 0.186038 0.188826 0.194682 0.193347 0.202634 0.193266 0.196975 0.198864 0.195555 0.192529 0.189995 0.191428 0.208361 0.266312 0.268917</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.043577 0.244885 -0.047532 -0.036714 0.001092 -0.035678 -0.031741 0.008127 0.017438 -0.076300</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">3.69995047e-02 1.46531125e-01 -4.25890708e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.13183439e+02 -5.87883691e-01 1.01831729e+02 -4.15964428e-01 5.76649373e-01 8.60295922e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-18.4491 -0.0006 -0.0003 -0.0002 10.4273 16.3303 63.2303 97.7549 163.6813</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">63.0103 97.7295 163.6573 185.4051 215.7356 222.9516 244.7003 275.3665 317.3061 342.2751 389.5082 417.3035 457.3313 477.2426 580.8433 617.9719 688.4690 752.7039 763.1330 796.7568 843.9203 865.7511 879.2302 891.5296 971.9175 979.9139 994.1085 1004.8375 1049.5420 1088.8267 1092.7889 1108.6631 1116.1159 1124.9837 1135.1208 1171.7695 1199.4782 1216.5145 1236.7507 1258.0547 1262.7457 1267.1033 1291.7021 1305.3664 1328.4613 1331.6986 1340.1158 1345.1114 1353.4059 1357.3600 1367.8903 1368.8762 1382.4111 1458.6835 1461.4471 1466.3876 1470.0194 1471.2030 1476.6949 1487.7595 1497.2233 1639.5149 2861.1477 2947.8499 2951.4101 2959.7054 2960.6060 2963.7965 2970.4119 2971.3243 2979.7216 3001.0484 3003.6714 3011.8738 3015.1322 3018.1362 3021.0786 3027.2370 3036.6673 3458.5593 3582.0137</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">2.8534 2.3726 2.4431 2.3365 2.2670 1.1424 2.7419 2.1354 2.4526 1.9949 2.2292 2.2517 1.9845 1.7301 2.2280 1.3262 2.1158 1.5316 2.0001 2.4807 1.5337 1.7233 1.6313 1.9341 1.7643 2.1270 1.9756 1.8653 2.1457 2.7749 1.5969 1.8263 1.4416 2.4119 1.7250 1.3228 1.3322 1.3651 1.2727 1.2739 1.1471 1.3313 1.1088 1.1836 1.3793 1.3130 1.4386 1.4055 1.4201 1.3734 1.3609 1.4220 1.4092 1.0798 1.0903 1.0763 1.0888 1.0840 1.0835 1.0784 1.0810 1.0928 1.0704 1.0605 1.0658 1.0674 1.0627 1.0640 1.0637 1.0702 1.0671 1.0979 1.0962 1.0918 1.0986 1.0989 1.0987 1.0984 1.0986 1.0449 1.0971</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0067 0.0134 0.0386 0.0473 0.0622 0.0335 0.0967 0.0954 0.1455 0.1377 0.1993 0.2310 0.2446 0.2322 0.4429 0.2984 0.5909 0.5113 0.6863 0.9278 0.6436 0.7610 0.7430 0.9057 0.9819 1.2033 1.1503 1.1096 1.3926 1.9383 1.1236 1.3226 1.0581 1.7984 1.3095 1.0701 1.1292 1.1903 1.1469 1.1879 1.0777 1.2593 1.0900 1.1883 1.4342 1.3719 1.5222 1.4983 1.5326 1.4909 1.5003 1.5699 1.5867 1.3537 1.3720 1.3636 1.3862 1.3823 1.3920 1.4064 1.4277 1.7308 5.1625 5.4295 5.4699 5.5092 5.4880 5.5065 5.5295 5.5669 5.5824 5.8259 5.8268 5.8351 5.8846 5.8978 5.9083 5.9306 5.9689 7.3639 8.2934</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.8233 5.4435 0.9647 0.2503 6.2409 59.3543 0.2397 1.2056 7.0104 1.5011 2.2782 0.6727 4.0715 0.9611 15.8283 187.2397 4.4880 10.5169 2.0703 3.3024 4.2260 0.9645 3.8244 2.0861 1.4300 1.4694 0.9913 2.4819 8.0971 11.6541 3.3932 2.8273 2.4303 2.0139 3.7816 0.2107 1.0702 0.7826 1.8599 0.7490 0.3246 0.0684 0.3860 2.6637 2.1323 0.7156 0.1244 0.0268 0.6502 0.5725 0.5663 1.6379 6.5882 0.9642 12.1207 3.2321 6.9908 14.5810 3.8126 8.5668 27.9432 47.9428 94.9325 31.3271 4.1586 40.3559 20.5419 30.5937 25.4445 57.6600 31.9129 27.8763 47.5380 58.6471 7.1126 137.2221 92.3405 34.6766 132.2605 1.3896 0.1096</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">-0.09 -0.06 0.15 0.00 0.00 -0.06 0.01 0.07 -0.15 -0.01 0.03 -0.09 -0.04 -0.01 -0.09 0.02 0.00 -0.10 0.03 0.00 0.05 0.15 0.01 0.03 0.05 -0.01 0.14 -0.11 -0.02 0.07 0.10 -0.06 -0.03 0.09 0.18 -0.11 0.00 0.08 -0.28 -0.02 0.06 -0.06 -0.03 0.05 -0.13 -0.07 0.00 -0.15 -0.12 -0.07 -0.07 -0.08 0.07 -0.11 0.03 -0.09 -0.20 0.13 0.04 0.04 -0.02 -0.04 0.12 0.23 0.02 0.13 0.27 0.02 -0.06 -0.08 -0.04 0.16 0.11 -0.02 0.27 -0.22 0.03 0.05 -0.09 -0.07 0.15 -0.14 0.00 0.05 -0.15 -0.09 0.31 -0.13 0.12 0.15 0.00 -0.04 -0.07 0.03 -0.07 -0.01 -0.01 -0.06 -0.01 0.04 -0.02 0.00 -0.02 -0.01 0.03 0.04 0.03 0.02 -0.01 0.02 0.02 0.00 0.04 0.03 0.08 -0.02 -0.16 -0.08 -0.01 -0.10 0.02 -0.11 -0.03 0.05 -0.09 0.02 -0.01 -0.08 -0.03 -0.03 -0.10 0.01 0.09 -0.02 -0.02 0.02 -0.03 0.00 -0.04 -0.02 0.05 -0.03 0.00 0.04 0.06 0.04 0.02 0.05 0.05 0.03 -0.03 0.03 0.02 -0.01 0.01 0.02 -0.01 0.04 0.03 0.01 0.06 0.03 0.12 -0.33 -0.29 0.26 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="29">7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">141.15175</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">954.74631 2010.50069 2532.81783</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -0.00573 0.00358 0.00572 0.99998 0.00274 -0.00359 -0.00272 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.09072 0.04308 0.03420</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.89028 0.89766 0.71254</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">704431.7</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="81">90.66 140.61 235.47 266.76 310.40 320.78 352.07 396.19 456.53 492.46 560.41 600.41 658.00 686.64 835.70 889.12 990.55 1082.97 1097.98 1146.35 1214.21 1245.62 1265.01 1282.71 1398.37 1409.88 1430.30 1445.74 1510.05 1566.58 1572.28 1595.12 1605.84 1618.60 1633.18 1685.91 1725.78 1750.29 1779.41 1810.06 1816.81 1823.08 1858.47 1878.13 1911.36 1916.01 1928.13 1935.31 1947.25 1952.94 1968.09 1969.51 1988.98 2098.72 2102.69 2109.80 2115.03 2116.73 2124.63 2140.55 2154.17 2358.89 4116.55 4241.29 4246.42 4258.35 4259.65 4264.24 4273.75 4275.07 4287.15 4317.83 4321.61 4333.41 4338.10 4342.42 4346.65 4355.51 4369.08 4976.09 5153.71</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.268304</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.279303</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.280247</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.232480</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-408.244522</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-408.233523</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-408.232579</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-408.280346</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">175.265</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">43.684</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">100.535</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.745</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">29.965</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">173.488</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">37.722</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">29.825</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.361</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.499</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.273</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.995</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.935</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.768</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.562</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.704</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.324</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.591</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.202</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.493</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.002</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.433</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.901</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.815</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.345</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.774</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.301</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.718</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.073</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.484</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.994</scalar>
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                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.300587e+17</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">37.941927</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.577751e+03</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">2.761740</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">6.359142</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.659151e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.818985</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.003877</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.789304e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.897244</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.578907</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000078473</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0940 0.3724 -1.0825</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1486</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0938 4.7995 1.5909</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1137 -0.2773 0.1636 -2.0938 4.7995 1.5909</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-16.5286 -3.3480 -1.2824 -3.3051 9.2218 -19.3710 -4.8209 -1.3956 -1.8407 -5.8395</array>
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                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="40">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.333E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.664E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2683039</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2793028</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H19N1)]</scalar>
                  <array dataType="xsd:double"
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</module>
