<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202187</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.4064"
                        y3="-0.0141"
                        z3="0.18737"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.07262"
                        y3="0.14063"
                        z3="0.31879"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.34302"
                        y3="-0.81027"
                        z3="-0.86061"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.27089"
                        y3="1.0864"
                        z3="0.53881"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.24506"
                        y3="0.95813"
                        z3="0.14305"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.63028"
                        y3="-1.61354"
                        z3="-0.6312"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.56179"
                        y3="0.28642"
                        z3="0.76477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.83009"
                        y3="-0.68508"
                        z3="-0.39376"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23779"
                        y3="1.76112"
                        z3="-1.16433"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.69745"
                        y3="0.63525"
                        z3="-0.23571"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.54844"
                        y3="-0.59413"
                        z3="1.55859"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.82172"
                        y3="-0.26781"
                        z3="-0.1059"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.77286"
                        y3="-1.00202"
                        z3="-0.0156"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.96041"
                        y3="-0.48852"
                        z3="1.24211"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.42143"
                        y3="-0.24096"
                        z3="-1.80453"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.47828"
                        y3="-1.49165"
                        z3="-0.98783"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.08407"
                        y3="1.74864"
                        z3="1.40313"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3928"
                        y3="1.75053"
                        z3="-0.33901"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.31043"
                        y3="1.68784"
                        z3="0.99478"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.82486"
                        y3="-2.2662"
                        z3="-1.50218"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.50224"
                        y3="-2.2906"
                        z3="0.23454"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.49201"
                        y3="-0.2769"
                        z3="1.71493"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.41606"
                        y3="0.97877"
                        z3="0.88095"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.73526"
                        y3="-1.28322"
                        z3="-0.18237"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.04663"
                        y3="-0.11398"
                        z3="-1.31668"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.73838"
                        y3="2.24036"
                        z3="-1.31785"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.41587"
                        y3="1.11495"
                        z3="-2.0341"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.99021"
                        y3="2.55458"
                        z3="-1.16896"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.91308"
                        y3="1.58102"
                        z3="0.32041"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.59147"
                        y3="0.90719"
                        z3="-1.31885"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.58081"
                        y3="-1.02209"
                        z3="1.87758"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.26686"
                        y3="-1.4305"
                        z3="1.51453"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.88765"
                        y3="0.11442"
                        z3="2.32698"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.58689"
                        y3="-1.6313"
                        z3="0.05857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 21 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</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/C12H21N/c1-4-10-13(3)11(2)12-8-6-5-7-9-12/h1,11-12H,5-10H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,11,12,8,6,7,3,4,10,5,2,1/E:(6,7)(8,9)/CRV:1.2,4.2/rA:34NCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s1;s1;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;/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-6211.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=000202187.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000202187</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 10 11 3 4 5 14 6 15 16 7 17 18 9 19 8 20 21 8 22 23 24 25 26 27 28 12 29 30 31 32 33 13 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.5152 1.5058 1.4956 1.5389 1.5423 1.5606 1.1229 1.5346 1.1051 1.1083 1.5354 1.1048 1.1075 1.5343 1.1235 1.5356 1.1056 1.1065 1.5356 1.1068 1.1057 1.1053 1.1067 1.0982 1.0981 1.0935 1.4479 1.1181 1.1218 1.1051 1.1034 1.0989 1.2049 1.0316</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 10 3 3 3 4 4 5 2 2 2 6 6 15 2 2 2 7 7 17 1 1 1 2 2 9 3 3 3 8 8 20 4 4 4 8 8 22 6 6 6 7 7 24 5 5 5 26 26 27 1 1 1 12 12 29 1 1 1 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">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 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">10 11 11 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 2 9 19 9 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">111.8532 110.3926 110.0843 110.5923 112.6888 107.5491 110.538 107.6928 107.5612 110.8704 110.4108 109.3155 109.7454 110.4782 105.9052 110.7753 110.3535 109.8886 109.8376 109.6663 106.2163 107.9228 111.3685 110.4862 111.4763 107.6973 107.8389 111.2259 109.8072 109.8892 109.9511 109.8407 105.9929 111.4384 109.7863 109.8029 109.6757 109.9029 106.0931 111.2644 110.0126 109.6298 109.9468 109.6869 106.1707 110.5915 111.4813 112.3404 106.8709 107.1195 108.1827 111.8147 112.9766 107.1466 109.4649 108.1269 107.0614 109.3709 108.6136 114.8565 106.7429 108.551 108.4015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">10 12 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">12 13 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">13 34 13 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.3866</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0858</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9025</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1872</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 2 2 2 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 1 1 1 1 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">2 9 19 2 9 19 12 29 30 12 29 30 31 32 33 31 32 33 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 1 9 19 1 9 19 1 9 19 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-169.0116 -46.3457 73.4787 68.0446 -169.2896 -49.4652 -176.0613 -52.0349 65.6311 -52.9426 71.0838 -171.2502 -53.1946 -169.339 69.1185 -177.1644 66.6912 -54.8513 56.9245 -64.923 178.9559 -178.7918 59.3607 -56.7604 -60.4189 177.7336 61.6126 -56.6133 -178.4744 64.7203 177.8811 56.0201 -60.7852 60.6416 -61.2194 -178.0247 65.9266 -56.6732 -174.7783 -169.7599 67.6403 -50.4648 -52.4393 -175.0391 66.8558 -56.2584 -178.1933 65.593 65.9777 -55.9572 -172.1709 -177.6082 60.4569 -55.7568 55.7755 -65.9387 177.7885 177.9385 56.2242 -60.0486 -65.6891 172.5967 56.3239 -163.8094 -45.0575 76.5622 -43.2094 75.5425 -162.8378 74.8106 -166.4375 -44.8178 55.1621 177.258 -66.3447 177.0134 -60.8907 55.5066 -66.7175 55.3784 171.7757 -55.0267 -177.1607 66.4469 66.7517 -55.3824 -171.7748 -176.9818 60.8841 -55.5082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7260 NPrTT= 35847 LenC2= 6840 LenP2D= 23034.</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= 172 RedAO= T EigKep= 1.81D-03 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 20 out of a maximum of 201</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="96">0.00150 0.00221 0.00316 0.00440 0.00480 0.00503 0.00621 0.00718 0.01621 0.01813 0.01898 0.02261 0.03130 0.03401 0.03680 0.03808 0.03907 0.04055 0.04474 0.04696 0.04796 0.04867 0.04915 0.05307 0.05449 0.05541 0.05637 0.05697 0.05893 0.06385 0.06511 0.06868 0.07089 0.07162 0.07512 0.07935 0.07997 0.08048 0.08078 0.08110 0.08113 0.08253 0.08493 0.11695 0.12044 0.13575 0.13754 0.14697 0.15305 0.15811 0.15971 0.16008 0.16122 0.16202 0.16360 0.17143 0.17823 0.18552 0.20746 0.21261 0.23236 0.25622 0.26636 0.27281 0.27480 0.28078 0.28606 0.28902 0.29208 0.29483 0.30827 0.31163 0.31529 0.31956 0.32131 0.32693 0.32819 0.32855 0.32947 0.32964 0.33043 0.33063 0.33087 0.33133 0.33178 0.33238 0.33322 0.33417 0.33910 0.34007 0.34479 0.36840 0.37985 0.38129 0.41826 0.96889</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.01571495D-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">0.00361569 0.00000852 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000424 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">2.84557 2.82280 2.80285 2.92744 2.93279 2.95074 2.09748 2.92480 2.09664 2.09054 2.92575 2.09632 2.09594 2.92604 2.12888 2.92631 2.09306 2.09838 2.92584 2.09777 2.09302 2.09322 2.09784 2.08367 2.08730 2.08613 2.78837 2.12271 2.08451 2.08177 2.08327 2.11578 2.32978 2.03064 1.94781 1.97563 1.92972 1.92707 1.98287 1.87053 1.96387 1.83693 1.87323 1.93803 1.91013 1.91297 1.90109 1.93702 1.86292 1.93551 1.92099 1.92488 1.92329 1.89252 1.86519 1.93442 1.93342 1.90322 1.95281 1.85397 1.88299 1.94588 1.92184 1.90628 1.92243 1.90359 1.86175 1.94084 1.90694 1.92149 1.90558 1.92343 1.86384 1.94272 1.92470 1.90367 1.92336 1.90341 1.86409 1.92410 1.92937 1.96213 1.88909 1.86098 1.89553 1.98610 1.94844 1.89508 1.88616 1.87931 1.86370 1.93207 1.89997 1.97163 1.87513 1.89220 1.88999 3.18081 3.13674 3.11511 3.15316 -3.09480 -0.91630 1.15347 0.99801 -3.10667 -1.03691 3.06822 -1.07422 0.97576 -0.99941 1.14133 -3.09187 -1.20684 3.01898 0.91890 2.87629 0.81892 -1.28116 0.99045 -1.10891 3.13680 -3.06752 1.11631 -0.92117 -1.00141 -3.10077 1.14494 -0.99753 -3.13032 1.09916 3.05001 0.91722 -1.13649 1.01554 -1.11725 3.11223 1.10892 -1.05856 -3.10920 -2.96829 1.14741 -0.90323 -0.95563 -3.12312 1.10943 -0.97096 -3.11028 1.13398 1.13375 -1.00557 -3.04450 -3.10339 1.04048 -0.99845 0.98313 -1.12152 3.12003 3.11458 1.00994 -1.03170 -1.13273 3.04582 1.00418 -2.90306 -0.81511 1.30632 -0.73501 1.35293 -2.80883 1.29814 -2.89710 -0.77567 0.95140 3.09173 -1.14958 3.09038 -1.05247 0.98940 -1.15511 0.98522 3.02709 -0.95704 -3.09815 1.14409 1.14840 -0.99271 -3.03365 -3.09283 1.04925 -0.99170</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00000 0.00007 0.00004 0.00004 0.00000 -0.00008 -0.00003 0.00000 -0.00001 0.00002 -0.00005 0.00000 -0.00002 0.00008 0.00006 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00002 0.00004 0.00003 0.00000 -0.00004 0.00001 0.00003 -0.00071 0.00033 0.00019 -0.00003 0.00014 0.00012 -0.00002 -0.00013 -0.00009 -0.00001 -0.00008 0.00017 0.00009 -0.00005 -0.00013 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00029 -0.00047 0.00002 0.00019 -0.00019 0.00017 0.00008 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00021 -0.00022 0.00003 0.00010 -0.00006 -0.00004 0.00016 -0.00016 -0.00007 0.00008 0.00001 -0.00002 -0.00012 -0.00009 0.00018 -0.00005 0.00005 0.00003 0.00010 0.00000 0.00002 0.00003 -0.00464 -0.00452 -0.00459 -0.00457 -0.00446 -0.00452 0.00083 0.00093 0.00076 0.00087 0.00096 0.00080 -0.00229 -0.00210 -0.00218 -0.00174 -0.00155 -0.00163 -0.00005 -0.00011 -0.00001 0.00000 -0.00005 0.00005 0.00006 0.00000 0.00010 -0.00016 -0.00014 -0.00016 -0.00030 -0.00029 -0.00030 -0.00011 -0.00009 -0.00011 -0.00130 -0.00104 -0.00123 -0.00125 -0.00099 -0.00118 -0.00147 -0.00122 -0.00140 0.00015 0.00012 0.00017 0.00011 0.00007 0.00013 -0.00002 -0.00005 0.00000 0.00020 0.00019 0.00017 0.00017 0.00016 0.00014 0.00018 0.00017 0.00014 0.00093 0.00105 0.00085 0.00110 0.00121 0.00102 0.00108 0.00119 0.00100 -0.00010 -0.00008 -0.00009 -0.00009 -0.00006 -0.00008 -0.00013 -0.00011 -0.00013 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00003 0.00007 0.00002 0.00005 0.00002 -0.00010 -0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00000 -0.00002 0.00006 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00077 0.00030 0.00016 -0.00007 0.00021 0.00011 -0.00004 -0.00016 -0.00007 -0.00003 -0.00008 0.00020 0.00010 -0.00007 -0.00013 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00030 -0.00045 -0.00001 0.00018 -0.00019 0.00017 0.00010 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00007 0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00019 -0.00023 0.00004 0.00014 -0.00008 -0.00004 0.00018 -0.00021 -0.00006 0.00007 0.00000 0.00001 -0.00013 -0.00009 0.00019 -0.00001 0.00005 -0.00002 0.00013 -0.00006 0.00006 0.00010 -0.00477 -0.00464 -0.00471 -0.00460 -0.00448 -0.00455 0.00105 0.00112 0.00098 0.00099 0.00106 0.00091 -0.00215 -0.00201 -0.00205 -0.00149 -0.00135 -0.00139 0.00000 -0.00005 0.00003 0.00006 0.00001 0.00009 0.00017 0.00011 0.00019 -0.00025 -0.00025 -0.00027 -0.00044 -0.00044 -0.00046 -0.00024 -0.00024 -0.00026 -0.00125 -0.00102 -0.00121 -0.00120 -0.00097 -0.00116 -0.00146 -0.00123 -0.00141 0.00013 0.00010 0.00016 0.00008 0.00005 0.00011 -0.00005 -0.00008 -0.00002 0.00024 0.00023 0.00019 0.00023 0.00022 0.00018 0.00024 0.00024 0.00019 0.00077 0.00092 0.00072 0.00096 0.00111 0.00091 0.00094 0.00108 0.00089 -0.00012 -0.00010 -0.00011 -0.00010 -0.00008 -0.00009 -0.00015 -0.00013 -0.00014 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00004 0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">2.84560 2.82287 2.80288 2.92749 2.93282 2.95064 2.09746 2.92481 2.09663 2.09056 2.92570 2.09632 2.09592 2.92610 2.12893 2.92631 2.09306 2.09839 2.92585 2.09777 2.09302 2.09322 2.09783 2.08366 2.08730 2.08613 2.78832 2.12270 2.08454 2.08178 2.08326 2.11575 2.32979 2.03065 1.94705 1.97594 1.92988 1.92700 1.98308 1.87064 1.96383 1.83677 1.87316 1.93799 1.91005 1.91316 1.90119 1.93695 1.86280 1.93549 1.92099 1.92490 1.92330 1.89250 1.86520 1.93472 1.93297 1.90321 1.95298 1.85378 1.88316 1.94598 1.92181 1.90626 1.92241 1.90358 1.86173 1.94077 1.90698 1.92148 1.90560 1.92343 1.86385 1.94271 1.92467 1.90366 1.92339 1.90341 1.86410 1.92429 1.92913 1.96217 1.88923 1.86090 1.89548 1.98628 1.94824 1.89502 1.88623 1.87931 1.86371 1.93194 1.89988 1.97182 1.87513 1.89224 1.88997 3.18094 3.13668 3.11517 3.15326 -3.09956 -0.92094 1.14876 0.99341 -3.11115 -1.04146 3.06927 -1.07310 0.97673 -0.99842 1.14239 -3.09096 -1.20899 3.01697 0.91685 2.87480 0.81757 -1.28255 0.99045 -1.10896 3.13683 -3.06746 1.11631 -0.92108 -1.00125 -3.10066 1.14514 -0.99777 -3.13056 1.09889 3.04957 0.91678 -1.13695 1.01530 -1.11749 3.11197 1.10767 -1.05958 -3.11041 -2.96950 1.14644 -0.90439 -0.95709 -3.12434 1.10801 -0.97082 -3.11018 1.13414 1.13383 -1.00552 -3.04439 -3.10344 1.04040 -0.99847 0.98337 -1.12128 3.12022 3.11481 1.01016 -1.03152 -1.13248 3.04605 1.00437 -2.90228 -0.81420 1.30704 -0.73405 1.35404 -2.80791 1.29908 -2.89601 -0.77478 0.95128 3.09163 -1.14970 3.09029 -1.05254 0.98931 -1.15526 0.98510 3.02696 -0.95706 -3.09815 1.14407 1.14841 -0.99268 -3.03365 -3.09279 1.04930 -0.99167</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">0.000015 0.000005 0.019854 0.003616</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.868841e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 10 11 3 4 5 14 6 15 16 7 17 18 9 19 8 20 21 8 22 23 24 25 26 27 28 12 29 30 31 32 33 13 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.5058 1.4938 1.4832 1.5491 1.552 1.5615 1.1099 1.5477 1.1095 1.1063 1.5482 1.1093 1.1091 1.5484 1.1266 1.5485 1.1076 1.1104 1.5483 1.1101 1.1076 1.1077 1.1101 1.1026 1.1046 1.1039 1.4755 1.1233 1.1031 1.1016 1.1024 1.1196 1.2329 1.0746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 10 3 3 3 4 4 5 2 2 2 6 6 15 2 2 2 7 7 17 1 1 1 2 2 9 3 3 3 8 8 20 4 4 4 8 8 22 6 6 6 7 7 24 5 5 5 26 26 27 1 1 1 12 12 29 1 1 1 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">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 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">10 11 11 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 2 9 19 9 19 19 8 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">111.6015 113.1954 110.5647 110.413 113.6101 107.1736 112.5213 105.2482 107.3282 111.0407 109.4423 109.6049 108.9245 110.9833 106.7375 110.8964 110.0648 110.2874 110.1964 108.4335 106.8676 110.8339 110.7766 109.0466 111.8875 106.2245 107.8875 111.4904 110.1135 109.2218 110.1469 109.0679 106.6705 111.202 109.2594 110.0931 109.1816 110.2042 106.79 111.3094 110.2771 109.072 110.2002 109.0575 106.8044 110.2426 110.5445 112.4218 108.2367 106.6265 108.6058 113.795 111.6376 108.5801 108.0688 107.6766 106.7823 110.6995 108.8605 112.9661 107.4373 108.4149 108.2885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">10 12 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">12 13 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">13 34 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.2469</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7219</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.4827</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 5 5 5 14 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 2 2 2 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 1 1 1 1 1 1 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">2 9 19 2 9 19 12 29 30 12 29 30 31 32 33 31 32 33 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 1 9 19 1 9 19 1 9 19 8 20 21 8 20 21 8 20 21 8 22 23 8 22 23 8 22 23 26 27 28 26 27 28 26 27 28 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-177.3188 -52.4999 66.0889 57.1819 -177.9993 -59.4105 175.7961 -61.5483 55.9067 -57.262 65.3936 -177.1513 -69.1468 172.9749 52.649 164.7991 46.9208 -73.4051 56.7486 -63.5356 179.7256 -175.756 63.9597 -52.779 -57.3766 -177.6609 65.6004 -57.1542 -179.354 62.9772 174.7526 52.5528 -65.116 58.1863 -64.0135 178.3177 63.5367 -60.651 -178.1441 -170.0706 65.7418 -51.7513 -54.7537 -178.9413 63.5655 -55.6317 -178.2058 64.9722 64.9591 -57.6149 -174.437 -177.811 59.6149 -57.2071 56.329 -64.2581 178.7647 178.4521 57.865 -59.1121 -64.9004 174.5125 57.5353 -166.3329 -46.7025 74.8464 -42.1132 77.5172 -160.9339 74.3782 -165.9914 -44.4425 54.5112 177.1433 -65.8664 177.066 -60.3019 56.6885 -66.1829 56.4492 173.4396 -54.8345 -177.5109 65.5515 65.7984 -56.878 -173.8155 -177.2061 60.1175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.406399"
                                 y3="-0.014098"
                                 z3="0.187365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.072619"
                                 y3="0.140625"
                                 z3="0.318794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.343021"
                                 y3="-0.81027"
                                 z3="-0.860613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.270887"
                                 y3="1.086401"
                                 z3="0.538808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.24506"
                                 y3="0.958127"
                                 z3="0.143045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.630275"
                                 y3="-1.613536"
                                 z3="-0.631204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.561791"
                                 y3="0.286424"
                                 z3="0.764766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.83009"
                                 y3="-0.685076"
                                 z3="-0.393762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.23779"
                                 y3="1.76112"
                                 z3="-1.164329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.697452"
                                 y3="0.635248"
                                 z3="-0.235705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.548442"
                                 y3="-0.594129"
                                 z3="1.558586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.821723"
                                 y3="-0.267805"
                                 z3="-0.105901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.772862"
                                 y3="-1.002019"
                                 z3="-0.015599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.960412"
                                 y3="-0.488515"
                                 z3="1.242105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.421425"
                                 y3="-0.240962"
                                 z3="-1.804525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.478284"
                                 y3="-1.491653"
                                 z3="-0.987832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.084072"
                                 y3="1.748636"
                                 z3="1.403129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.392802"
                                 y3="1.750533"
                                 z3="-0.339009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.310428"
                                 y3="1.687843"
                                 z3="0.994784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.824857"
                                 y3="-2.266198"
                                 z3="-1.502182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.50224"
                                 y3="-2.290598"
                                 z3="0.234536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.492011"
                                 y3="-0.276901"
                                 z3="1.714928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.416057"
                                 y3="0.978772"
                                 z3="0.880945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.735258"
                                 y3="-1.28322"
                                 z3="-0.182365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.046634"
                                 y3="-0.113982"
                                 z3="-1.316679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.738375"
                                 y3="2.240363"
                                 z3="-1.317847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.415874"
                                 y3="1.114953"
                                 z3="-2.034102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.99021"
                                 y3="2.554584"
                                 z3="-1.16896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.913078"
                                 y3="1.581019"
                                 z3="0.320406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.591471"
                                 y3="0.907187"
                                 z3="-1.318849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.58081"
                                 y3="-1.022089"
                                 z3="1.877583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.266861"
                                 y3="-1.430504"
                                 z3="1.51453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.887654"
                                 y3="0.114424"
                                 z3="2.326984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.586894"
                                 y3="-1.631304"
                                 z3="0.05857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N/c1-4-10-13(3)11(2)12-8-6-5-7-9-12/h1,11-12H,5-10H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,11,12,8,6,7,3,4,10,5,2,1/E:(6,7)(8,9)/CRV:1.2,4.2/rA:34NCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s1;s1;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.487316 0.000000 3.048189 1.538935 0.000000 3.854483 1.542318 2.533116 0.000000 1.515221 1.560601 2.580031 2.550112 0.000000 4.418483 2.530982 1.534564 2.964414 3.934522 0.000000 5.010650 2.533007 2.961002 1.535400 3.915334 2.535015 0.000000 5.311190 2.965327 2.533601 2.537505 4.426638 1.535569 1.535573 0.000000 2.518754 2.557896 3.033686 3.106345 1.534300 4.460754 4.509207 4.808877 0.000000 1.505808 3.842598 4.336526 5.048545 2.502385 5.796389 6.348287 6.661610 2.860047 0.000000 1.495613 2.991138 3.776215 4.295510 2.472258 4.826598 5.245951 5.722634 3.831354 2.459893 0.000000 2.446255 4.929682 5.247708 6.274506 3.789116 6.611748 7.455301 7.668587 4.252221 1.447874 2.836338 0.000000 3.514293 5.965493 6.176961 7.367718 4.936429 7.453815 8.469681 8.617090 5.433360 2.652624 3.611276 1.204944 0.000000 2.634263 1.122903 2.161328 2.166179 2.180337 2.750164 2.756004 3.309040 3.505349 4.102040 2.530941 4.973394 5.892023 0.000000 3.466364 2.185351 1.105092 2.823949 2.829844 2.173007 3.385345 2.826510 2.677905 4.493783 4.500595 5.511501 6.492200 3.091241 0.000000 2.667637 2.173669 1.108259 3.491478 2.793480 2.184744 3.967515 3.498298 3.335333 3.895472 3.376005 4.556936 5.362790 2.492258 1.766559 0.000000 4.094960 2.187354 3.495953 1.104765 2.763616 3.967499 2.174678 3.492900 3.461653 5.175749 4.325260 6.420407 7.523060 2.508662 3.832316 4.335288 0.000000 4.221957 2.183436 2.816349 1.107473 2.796176 3.385075 2.174504 2.828601 2.757042 5.212026 4.963034 6.538222 7.682960 3.092733 2.656570 3.820749 1.769283 0.000000 2.179376 2.182582 3.523771 2.689393 1.123485 4.710698 4.124435 4.970180 2.161577 2.884431 2.656680 4.167164 5.307499 2.532338 3.815198 3.829103 2.429830 3.015027 0.000000 5.082327 3.489855 2.174207 3.963892 4.746307 1.105637 3.492564 2.176932 5.070823 6.365395 5.593734 7.079562 7.844324 3.763964 2.482461 2.524060 5.010837 4.204018 5.630212 0.000000 4.523509 2.821659 2.175893 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.9419 -80.3893 -81.1635</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6607 -0.9597 -1.8550</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.9656 -3.6330 -4.0538 -16.4276 -18.6832 0.9023 -3.9602 -0.2293 0.6554 1.7226</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3440.8564 -626.1337 -438.2644 165.0583 19.6433 19.0753 10.1107 33.7975 11.8918 -644.8191 -693.5465 -176.0811 -9.7472 6.9192 -4.0530</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>
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                           </atom>
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                                 x3="1.08505"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
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                                 y3="-0.853167"
                                 z3="-0.828376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.291134"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-0.265522"
                                 y3="0.947666"
                                 z3="0.093395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="-2.360238"
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                                 id="a21"
                                 x3="2.522966"
                                 y3="-2.247033"
                                 z3="0.393754">
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                                 id="a22"
                                 x3="3.477416"
                                 y3="-0.143796"
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                           </atom>
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                                 id="a23"
                                 x3="4.442172"
                                 y3="1.060086"
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                                 x3="4.781363"
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                                 y3="-0.181342"
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                                 x3="0.66658"
                                 y3="2.245137"
                                 z3="-1.404111">
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                           </atom>
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                                 id="a27"
                                 x3="-0.489027"
                                 y3="1.063527"
                                 z3="-2.087104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.071563"
                                 y3="2.530425"
                                 z3="-1.235256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.920511"
                                 y3="1.49362"
                                 z3="0.704507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.676837"
                                 y3="1.204808"
                                 z3="-1.042289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.647415"
                                 y3="-1.479559"
                                 z3="1.50921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.417836"
                                 y3="-1.330699"
                                 z3="1.495066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.430107"
                                 y3="-0.09511"
                                 z3="2.356012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.777948"
                                 y3="-1.53868"
                                 z3="-0.147335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N/c1-4-10-13(3)11(2)12-8-6-5-7-9-12/h1,11-12H,5-10H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,11,12,8,6,7,3,4,10,5,2,1/E:(6,7)(8,9)/CRV:1.2,4.2/rA:34NCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s1;s1;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.525499 0.000000 3.098339 1.549135 0.000000 3.905718 1.551967 2.546669 0.000000 1.505811 1.561465 2.602999 2.589052 0.000000 4.472368 2.552839 1.547740 2.983312 3.963591 0.000000 5.064931 2.553372 2.985869 1.548238 3.953468 2.556898 0.000000 5.377573 2.991653 2.559204 2.555014 4.477103 1.548535 1.548286 0.000000 2.513789 2.576492 3.113329 3.145959 1.548394 4.557554 4.582531 4.921246 0.000000 1.493761 3.863379 4.450595 5.066204 2.480920 5.901286 6.378143 6.756638 2.891838 0.000000 1.483207 2.971474 3.652497 4.341648 2.495340 4.679686 5.232069 5.643194 3.855525 2.446982 0.000000 2.487389 5.010069 5.359117 6.356298 3.813278 6.734183 7.552189 7.792100 4.246834 1.475541 2.921637 0.000000 3.603305 6.103158 6.317460 7.507098 5.002927 7.619171 8.631783 8.786969 5.431537 2.707667 3.774138 1.232866 0.000000 2.697317 1.109938 2.155731 2.132288 2.168535 2.734386 2.710559 3.275815 3.511200 4.110595 2.536905 5.095912 6.103798 0.000000 3.541700 2.185178 1.109495 2.811443 2.880697 2.177230 3.387006 2.832397 2.794700 4.674078 4.423156 5.649557 6.634687 3.079208 0.000000 2.709279 2.184876 1.106267 3.506108 2.794619 2.201271 3.994585 3.524699 3.387609 4.025651 3.199184 4.675807 5.507848 2.520175 1.778133 0.000000 4.131520 2.195573 3.512008 1.109327 2.782569 3.995481 2.193980 3.518250 3.448903 5.129043 4.438823 6.475075 7.651790 2.490575 3.821054 4.353254 0.000000 4.302109 2.198278 2.820007 1.109125 2.885173 3.380945 2.170982 2.819289 2.851584 5.298258 5.037019 6.646865 7.824590 3.069547 2.630062 3.825503 1.781791 0.000000 2.154942 2.165705 3.533767 2.722038 1.126555 4.717408 4.139794 5.000653 2.176741 2.781495 2.748637 4.165006 5.366514 2.478371 3.860321 3.819848 2.443561 3.125979 0.000000 5.142324 3.514609 2.191182 3.985366 4.783972 1.107597 3.517259 2.192312 5.188590 6.512285 5.419173 7.217062 8.009181 3.757178 2.500186 2.542911 5.040206 4.201311 5.648417 0.000000 4.552275 2.829417 2.181779 3.405236 4.251115 1.110416 2.842506 2.180476 5.150604 6.038184 4.398461 6.752928 7.563798 2.551633 3.091698 2.515308 4.242995 4.072909 4.891764 1.779165 0.000000 5.154469 2.823359 3.399571 2.182463 4.234281 2.840740 1.110091 2.181495 5.167694 6.519035 5.000961 7.598159 8.621093 2.517794 4.071420 4.233328 2.509864 3.087290 4.302374 3.851071 2.675971 0.000000 6.006983 3.515891 3.990404 2.191347 4.770503 3.517813 1.107579 2.192812 5.227525 7.238907 6.220859 8.486266 9.602487 3.727411 4.211838 5.041304 2.529444 2.491992 4.815453 4.359310 3.851588 1.780270 0.000000 6.347301 3.991824 3.519905 3.516536 5.518858 2.194046 2.192840 1.107686 6.026718 7.766058 6.460960 8.743461 9.693143 4.083979 3.844177 4.369056 4.361367 3.829559 5.996152 2.538592 2.498704 2.501632 2.536869 0.000000 5.721171 3.415155 2.842731 2.834632 4.711998 2.180316 2.179908 1.110126 4.798570 6.989155 6.237244 8.081401 9.106101 3.985362 2.664967 3.852382 3.841805 2.645976 5.296468 2.498099 3.092131 3.092831 2.499356 1.780550 0.000000 3.457523 2.693661 3.229428 2.696195 2.189696 4.461169 4.094859 4.486291 1.102633 3.964731 4.666928 5.343062 6.532047 3.735317 2.733788 3.812668 3.032810 2.072905 2.608088 5.108424 5.182477 4.850317 4.557502 5.581971 4.203281 0.000000 2.675146 2.976939 2.953506 3.763509 2.194984 4.442187 5.022709 5.026250 1.104552 3.040130 4.102805 4.148170 5.223235 3.925544 2.435818 3.013158 4.295325 3.414363 3.094943 4.857663 5.117281 5.645918 5.743072 6.113007 4.818921 1.788326 0.000000 2.922403 3.527898 4.193737 4.005915 2.218139 5.649307 5.512869 5.977779 1.103933 2.734529 4.266889 4.095539 5.272493 4.348664 3.880733 4.371565 4.069967 3.689803 2.447448 6.286263 6.196645 6.060315 6.077793 7.081796 5.836679 1.769476 1.793539 0.000000 2.174975 4.234260 5.127048 5.229259 2.778577 6.526698 6.604895 7.216109 3.270302 1.123288 2.776871 2.113562 3.225895 4.391300 5.388517 4.857652 5.049625 5.506481 2.606991 7.256845 6.612148 6.685620 7.377006 8.221913 7.483572 4.228270 3.726954 2.873369 0.000000 2.120880 4.116208 4.547276 5.187004 2.677749 6.078830 6.572704 6.861862 2.444654 1.103076 3.394283 2.093428 3.209864 4.621739 4.502582 4.201870 5.328723 5.184805 3.108705 6.606065 6.404325 6.889363 7.369362 7.922080 6.918143 3.520177 2.428604 2.090790 1.787200 0.000000 2.137421 2.698828 3.152224 4.083493 2.835806 3.894690 4.677367 4.945137 4.246095 3.398037 1.101625 3.838016 4.592747 2.022508 4.102436 2.700570 4.341144 4.885804 3.233571 4.620226 3.447401 4.342137 5.725331 5.655190 5.656713 4.907890 4.407477 4.877701 3.828095 4.223095 0.000000 2.114800 4.005480 4.471315 5.424366 3.433378 5.482444 6.281472 6.583854 4.623958 2.577037 1.102417 2.441447 2.993514 3.579725 5.206511 3.805993 5.537586 6.081704 3.711115 6.096050 5.144325 6.018743 7.292670 7.365901 7.175492 5.541250 4.720653 4.916847 2.975642 3.596393 1.776725 0.000000 2.179302 3.271671 4.309209 4.363225 2.750104 5.245012 5.283310 5.977206 4.189372 2.858685 1.119620 3.474250 4.343192 2.705587 5.084010 4.078391 4.181653 5.143686 2.527964 6.114207 4.909992 4.945636 6.169764 6.770131 6.618797 4.900140 4.687147 4.463092 2.733649 3.846111 1.801772 1.800976 0.000000 4.621971 7.089752 7.215392 8.526014 6.052000 8.455456 9.598991 9.693359 6.477239 3.782120 4.655318 2.307402 1.074567 7.037190 7.547502 6.333887 8.688552 8.860622 6.423168 8.775516 8.348636 9.549289 10.593044 10.562822 10.032170 7.578173 6.205391 6.315952 4.252697 4.236101 5.391662 3.745810 5.220571 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7626620 0.3612186 0.3409869</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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 7260 NPrTT= 35847 LenC2= 6820 LenP2D= 22940.</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= 172 RedAO= T EigKep= 1.88D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34.</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">-523.470773778613</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.566182111901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095408333288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.779783628640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213601516739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.780541358893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000757730253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.785043270958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004501912065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786353046435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001309775477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786392055588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039009153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786394851749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002796161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786422955995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028104246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786423403359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000447364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786423368222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786423420407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786423426706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786423427166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786423427197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.786423427196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-523.786423427</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.212125169610e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.865010548144e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.951183946934e+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=113383087.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109434 IEndB=      109434 NGot=   939524096 MDV=   828729782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729782 LenY=   828699757</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=  14878 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">1.75544084e-01 3.84034440e-01 2.14119501e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001212075 0.010625084 0.010909938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003236899 0.005269602 0.003337059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007205611 -0.006275453 -0.000027780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000088322 -0.000241489 0.003384187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001209358 -0.009801894 -0.000245864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001345065 -0.004549685 -0.005356385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006529884 0.004354895 0.001755983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005829544 -0.003396014 0.000145415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000716545 0.000072130 -0.003229032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016276127 0.004093596 -0.013433683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002799420 -0.014687457 -0.009901144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028229707 0.024598674 -0.003777463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015846913 -0.011283378 0.001120901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005170712 0.005749268 -0.007409975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002375223 0.001976214 -0.001117915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000329932 0.001236196 0.000680420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001270798 0.001598598 0.002487435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002079585 -0.000847058 -0.000881626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001085900 -0.001223278 0.000682031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000465212 -0.001086361 -0.001327873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000388615 -0.000010109 0.002645531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339686 -0.001538164 0.001148953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001598994 0.000967448 0.000344018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001739918 -0.000849162 0.000408297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850236 0.001606361 -0.001570646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001850490 0.002325696 0.000653860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001124484 -0.003300948 -0.002783738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004905429 0.004910748 0.000156571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000658284 0.000458164 0.002134656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001702625 -0.000593214 0.009779570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004530841 0.001116526 0.000238308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000965529 0.001385507 0.000691563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002651563 0.009408631 0.005626851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028379757 -0.022069676 0.002731579</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028379757</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007032869</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794226398323</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794310677539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084279216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794310279078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000398461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794283019581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027259497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794281853807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001165774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794283601287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001747480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794283689891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794283696693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794283696934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794283696969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794283696966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-523.794283697</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.208202610269e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.852470801587e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.890413556886e+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=113383087.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109434 IEndB=      109434 NGot=   939524096 MDV=   828729782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729782 LenY=   828699757</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-13.990657 -9.942170 -9.925900 -9.911930 -9.902668 -9.900117 -9.891297 -9.885294 -9.884966 -9.883029 -9.881816 -9.881421 -9.875870 -0.837523 -0.747254 -0.703649 -0.681564 -0.658199 -0.648331 -0.629882 -0.586034 -0.549786 -0.536852 -0.500713 -0.477267 -0.473742 -0.436597 -0.426114 -0.412860 -0.404201 -0.392369 -0.378432 -0.377851 -0.369660 -0.358248 -0.340517 -0.333463 -0.323665 -0.321222 -0.314817 -0.307043 -0.298952 -0.286294 -0.278252 -0.261249 -0.251341 -0.248143 -0.238313 -0.232999 -0.162996 0.000689 0.014845 0.081358 0.088573 0.092962 0.099103 0.103450 0.107014 0.113417 0.117811 0.121161 0.122667 0.134138 0.138760 0.148394 0.151605 0.156484 0.169300 0.170062 0.178705 0.179189 0.187051 0.191560 0.197965 0.198880 0.202942 0.209784 0.211136 0.217644 0.228474 0.232123 0.233470 0.241497 0.249576 0.262800 0.265898 0.269730 0.283727 0.294675 0.299843 0.313075 0.320793 0.324438 0.333363 0.345394 0.347822 0.362720 0.372482 0.385261 0.386473 0.395385 0.403601 0.424105 0.429704 0.435571 0.446559 0.451752 0.469967 0.479518 0.492019 0.498938 0.507130 0.515316 0.541846 0.554878 0.560006 0.570693 0.610388 0.656879 0.703414 0.717157 0.757899 0.804348 0.828639 0.841502 0.869713 0.895465 0.908189 0.925465 0.940694 0.960316 0.973769 0.983315 0.996297 1.012279 1.032432 1.070610 1.088464 1.097831 1.104832 1.117802 1.120762 1.133665 1.148171 1.153569 1.172347 1.183456 1.207714 1.224330 1.260177 1.270764 1.287497 1.304456 1.340799 1.367018 1.379728 1.455874 1.464751 1.624946 22.396097 22.483137 22.567590 22.598575 22.616979 22.630857 22.650066 22.674588 22.680628 22.706729 22.710766 22.763134 31.559822</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT3893.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  8 01:33:28 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.116622 -0.007305 -0.457483 -0.459117 -0.003981 -0.421096 -0.414346 -0.387373 -0.816257 -0.445624 -0.657241 0.209724 -0.510964 0.182593 0.205168 0.239762 0.195525 0.190882 0.184098 0.198473 0.194112 0.195354 0.196577 0.197994 0.191090 0.231817 0.238824 0.226064 0.206563 0.250278 0.221886 0.252237 0.200177 0.288213</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="172">1   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="172">1.15946 0.83079 0.83289 0.78564 0.87744 1.03676 1.07222 0.08087 0.20690 0.22499 1.17433 0.81405 0.72073 0.59137 0.85165 0.86907 0.89321 -0.01611 0.01161 0.09458 1.17428 0.81420 0.71999 0.64595 0.89218 0.88791 0.88193 0.12998 0.15876 0.15304 1.17430 0.81418 0.72063 0.64346 0.86182 0.88110 0.91162 0.08220 0.15519 0.21348 1.17444 0.81403 0.72784 0.60525 0.82310 0.84312 0.89382 0.00078 0.02126 0.10555 1.17431 0.81423 0.72187 0.63093 0.85666 0.88245 0.91160 0.06170 0.15321 0.20531 1.17431 0.81423 0.72240 0.62982 0.88086 0.88314 0.88602 0.13045 0.13014 0.15892 1.17431 0.81428 0.72375 0.61936 0.88606 0.87694 0.88664 0.13979 0.11011 0.15174 1.17422 0.81428 0.72243 0.71362 0.92399 0.91221 0.88020 0.25977 0.23775 0.16396 1.17428 0.81419 0.73340 0.65544 0.80951 0.88733 0.96433 0.04598 0.13844 0.19867 1.17427 0.81429 0.73163 0.70957 0.96041 0.90274 0.82014 0.23533 0.18725 0.12573 1.17458 0.81387 0.76261 0.27664 0.89864 0.84389 0.78194 0.00451 0.07922 0.17569 1.17452 0.81409 0.73931 0.56151 0.90749 0.84397 0.80599 0.18371 0.22091 0.25345 0.51895 0.28047 0.51486 0.28688 0.51267 0.25377 0.51469 0.29248 0.51488 0.29563 0.51241 0.31451 0.51507 0.28662 0.51362 0.29748 0.51359 0.29438 0.51525 0.28754 0.51533 0.28728 0.51342 0.29779 0.51220 0.25581 0.50879 0.25045 0.51402 0.26854 0.50486 0.29342 0.51174 0.23030 0.51602 0.24957 0.51128 0.24173 0.50853 0.30311 0.49928 0.22552</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.107963 -0.004480 -0.458223 -0.457993 -0.009199 -0.412268 -0.410281 -0.382967 -0.802430 -0.421565 -0.661358 0.188408 -0.504924 0.200576 0.198257 0.233554 0.192830 0.189484 0.173087 0.198315 0.188896 0.192038 0.197210 0.197390 0.188795 0.231986 0.240759 0.217439 0.201714 0.257959 0.234407 0.246986 0.188358 0.275201</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.36976533e-01 3.28803235e-01 2.55129163e-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">0.6023 0.8357 0.6485</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2173</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.3442 -80.4135 -81.9892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8406 -0.9443 -1.5825</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0952 0.8354 -0.7403 0.8406 -0.9443 -1.5825</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.9373 -5.3817 -2.6730 -15.1288 -21.5004 -1.7129 -1.5515 -0.4665 0.1948 0.6545</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3488.3605 -649.0121 -418.8242 193.4800 31.2443 23.1653 17.5540 17.8932 19.2526 -669.9721 -714.2875 -175.0493 2.1161 6.1274 -2.0192</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">-523.7942837</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.449E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.884E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.0707576,0.6211236,-0.550366,0.6249483,-0.7020317,-1.1765474</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H21N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2369765 0.3288032 0.2551292</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.43121655"
                        y3="-0.00172513"
                        z3="0.17871135">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008512 -0.000007334 -0.000017774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000474 0.000000482 -0.000001739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003658 -0.000009124 0.000006820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001333 0.000005325 0.000002523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010765 0.000012797 0.000005328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005646 0.000010165 0.000006556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005890 0.000014533 0.000006214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002653 0.000010209 0.000003800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001083 -0.000011671 -0.000004185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000534 -0.000004526 -0.000002890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004502 -0.000015917 -0.000011064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009769 -0.000010585 0.000006737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000036 -0.000013309 -0.000002598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013133 0.000017644 -0.000003406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001873 -0.000003457 0.000003179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006295 -0.000007532 0.000002076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005800 0.000009628 -0.000002908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004555 0.000003360 -0.000002301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006669 0.000006657 -0.000001129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008778 0.000002970 0.000009183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006456 0.000006777 0.000008591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001002 0.000014162 0.000005349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004829 0.000015220 0.000000929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004309 0.000012205 0.000008761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001959 0.000006903 0.000004334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010043 -0.000004364 -0.000003529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002776 -0.000008153 -0.000007914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000101 -0.000007150 -0.000007937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003403 -0.000013217 -0.000005847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006599 -0.000014930 -0.000008411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012886 0.000005640 0.000002124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000388 -0.000002166 0.000003289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005769 0.000002464 0.000001774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002633 -0.000023708 -0.000003936</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="1.08504972"
                        y3="0.187242"
                        z3="0.28282747"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.37244643"
                        y3="-0.85316705"
                        z3="-0.82837555"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29113406"
                        y3="1.149868"
                        z3="0.44809904"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.26552218"
                        y3="0.94766603"
                        z3="0.09339486"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.66830609"
                        y3="-1.64412906"
                        z3="-0.52733613"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.5866117"
                        y3="0.36290826"
                        z3="0.76349345"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.87716419"
                        y3="-0.69735226"
                        z3="-0.32674278"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.29962593"
                        y3="1.74126042"
                        z3="-1.23572852"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.72874373"
                        y3="0.6973604"
                        z3="-0.06423958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.47726454"
                        y3="-0.75712315"
                        z3="1.45431166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.89575043"
                        y3="-0.20524385"
                        z3="-0.08916394"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.90467591"
                        y3="-0.91318993"
                        z3="-0.11814195"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.02050928"
                        y3="-0.36723603"
                        z3="1.24217673"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.48660644"
                        y3="-0.3323343"
                        z3="-1.8013503"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.50721396"
                        y3="-1.53476259"
                        z3="-0.93145843"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.08399272"
                        y3="1.88484168"
                        z3="1.25278013"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.4510289"
                        y3="1.72954745"
                        z3="-0.48386799"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.33146191"
                        y3="1.68782079"
                        z3="0.94012312"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.87637171"
                        y3="-2.36023779"
                        z3="-1.34627995"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.52296613"
                        y3="-2.24703269"
                        z3="0.39375397"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.47741566"
                        y3="-0.14379585"
                        z3="1.74513978"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.44217174"
                        y3="1.06008587"
                        z3="0.8567278"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.78136315"
                        y3="-1.27999829"
                        z3="-0.06232517"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.09667453"
                        y3="-0.1813424"
                        z3="-1.28482932"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.66658045"
                        y3="2.2451368"
                        z3="-1.4041106"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.48902665"
                        y3="1.06352709"
                        z3="-2.0871041"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.07156322"
                        y3="2.53042489"
                        z3="-1.23525559"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.92051095"
                        y3="1.49362035"
                        z3="0.70450676"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.67683739"
                        y3="1.20480763"
                        z3="-1.04228863"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.64741453"
                        y3="-1.47955909"
                        z3="1.50921043"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.41783571"
                        y3="-1.33069869"
                        z3="1.49506623"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.43010707"
                        y3="-0.09510952"
                        z3="2.35601182"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.7779482"
                        y3="-1.53868002"
                        z3="-0.14733503"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21N/c1-4-10-13(3)11(2)12-8-6-5-7-9-12/h1,11-12H,5-10H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,11,12,8,6,7,3,4,10,5,2,1/E:(6,7)(8,9)/CRV:1.2,4.2/rA:34NCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s1;s1;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202187</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H21N)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-1.43122"
                        y3="-0.00173"
                        z3="0.17871"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.08505"
                        y3="0.18724"
                        z3="0.28283"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.37245"
                        y3="-0.85317"
                        z3="-0.82838"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29113"
                        y3="1.14987"
                        z3="0.4481"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.26552"
                        y3="0.94767"
                        z3="0.0934"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.66831"
                        y3="-1.64413"
                        z3="-0.52734"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.58661"
                        y3="0.36291"
                        z3="0.76349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.87716"
                        y3="-0.69735"
                        z3="-0.32674"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.29963"
                        y3="1.74126"
                        z3="-1.23573"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.72874"
                        y3="0.69736"
                        z3="-0.06424"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.47727"
                        y3="-0.75712"
                        z3="1.45431"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.89575"
                        y3="-0.20524"
                        z3="-0.08916"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.90468"
                        y3="-0.91319"
                        z3="-0.11814"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.02051"
                        y3="-0.36724"
                        z3="1.24218"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.48661"
                        y3="-0.33233"
                        z3="-1.80135"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.50721"
                        y3="-1.53476"
                        z3="-0.93146"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.08399"
                        y3="1.88484"
                        z3="1.25278"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.45103"
                        y3="1.72955"
                        z3="-0.48387"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.33146"
                        y3="1.68782"
                        z3="0.94012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.87637"
                        y3="-2.36024"
                        z3="-1.34628"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.52297"
                        y3="-2.24703"
                        z3="0.39375"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.47742"
                        y3="-0.1438"
                        z3="1.74514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.44217"
                        y3="1.06009"
                        z3="0.85673"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.78136"
                        y3="-1.2800"
                        z3="-0.06233"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.09668"
                        y3="-0.18134"
                        z3="-1.28483"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.66658"
                        y3="2.24514"
                        z3="-1.40411"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.48903"
                        y3="1.06353"
                        z3="-2.0871"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.07156"
                        y3="2.53043"
                        z3="-1.23526"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.92051"
                        y3="1.49362"
                        z3="0.70451"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.67684"
                        y3="1.20481"
                        z3="-1.04229"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.64742"
                        y3="-1.47956"
                        z3="1.50921"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.41784"
                        y3="-1.3307"
                        z3="1.49507"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.43011"
                        y3="-0.09511"
                        z3="2.35601"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.77795"
                        y3="-1.53868"
                        z3="-0.14734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 21 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</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/C12H21N/c1-4-10-13(3)11(2)12-8-6-5-7-9-12/h1,11-12H,5-10H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,11,12,8,6,7,3,4,10,5,2,1/E:(6,7)(8,9)/CRV:1.2,4.2/rA:34NCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s1;s1;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;/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-16435.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=000202187-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">000202187</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000470 0.000115 0.088416 0.029659</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.492238e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">818.8148899823</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.431217"
                                 y3="-0.001725"
                                 z3="0.178711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.08505"
                                 y3="0.187242"
                                 z3="0.282827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.372446"
                                 y3="-0.853167"
                                 z3="-0.828376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.291134"
                                 y3="1.149868"
                                 z3="0.448099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.265522"
                                 y3="0.947666"
                                 z3="0.093395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.668306"
                                 y3="-1.644129"
                                 z3="-0.527336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.586612"
                                 y3="0.362908"
                                 z3="0.763493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.877164"
                                 y3="-0.697352"
                                 z3="-0.326743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.299626"
                                 y3="1.74126"
                                 z3="-1.235729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.728744"
                                 y3="0.69736"
                                 z3="-0.06424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.477265"
                                 y3="-0.757123"
                                 z3="1.454312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.89575"
                                 y3="-0.205244"
                                 z3="-0.089164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.904676"
                                 y3="-0.91319"
                                 z3="-0.118142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.020509"
                                 y3="-0.367236"
                                 z3="1.242177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.486606"
                                 y3="-0.332334"
                                 z3="-1.80135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.507214"
                                 y3="-1.534763"
                                 z3="-0.931458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.083993"
                                 y3="1.884842"
                                 z3="1.25278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.451029"
                                 y3="1.729547"
                                 z3="-0.483868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.331462"
                                 y3="1.687821"
                                 z3="0.940123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.876372"
                                 y3="-2.360238"
                                 z3="-1.34628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.522966"
                                 y3="-2.247033"
                                 z3="0.393754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.477416"
                                 y3="-0.143796"
                                 z3="1.74514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.442172"
                                 y3="1.060086"
                                 z3="0.856728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.781363"
                                 y3="-1.279998"
                                 z3="-0.062325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.096675"
                                 y3="-0.181342"
                                 z3="-1.284829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.66658"
                                 y3="2.245137"
                                 z3="-1.404111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.489027"
                                 y3="1.063527"
                                 z3="-2.087104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.071563"
                                 y3="2.530425"
                                 z3="-1.235256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.920511"
                                 y3="1.49362"
                                 z3="0.704507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.676837"
                                 y3="1.204808"
                                 z3="-1.042289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.647415"
                                 y3="-1.479559"
                                 z3="1.50921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.417836"
                                 y3="-1.330699"
                                 z3="1.495066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.430107"
                                 y3="-0.09511"
                                 z3="2.356012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.777948"
                                 y3="-1.53868"
                                 z3="-0.147335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N/c1-4-10-13(3)11(2)12-8-6-5-7-9-12/h1,11-12H,5-10H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,11,12,8,6,7,3,4,10,5,2,1/E:(6,7)(8,9)/CRV:1.2,4.2/rA:34NCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s1;s1;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.525500 0.000000 3.098339 1.549135 0.000000 3.905718 1.551967 2.546669 0.000000 1.505811 1.561465 2.602998 2.589052 0.000000 4.472369 2.552838 1.547740 2.983312 3.963591 0.000000 5.064932 2.553372 2.985869 1.548239 3.953468 2.556897 0.000000 5.377573 2.991652 2.559204 2.555013 4.477103 1.548535 1.548285 0.000000 2.513789 2.576492 3.113328 3.145959 1.548394 4.557554 4.582531 4.921246 0.000000 1.493761 3.863379 4.450595 5.066205 2.480920 5.901286 6.378144 6.756637 2.891838 0.000000 1.483207 2.971474 3.652498 4.341648 2.495340 4.679687 5.232069 5.643194 3.855525 2.446982 0.000000 2.487388 5.010069 5.359116 6.356297 3.813277 6.734183 7.552189 7.792099 4.246834 1.475540 2.921636 0.000000 3.603305 6.103159 6.317460 7.507098 5.002927 7.619171 8.631783 8.786968 5.431537 2.707666 3.774138 1.232866 0.000000 2.697317 1.109939 2.155732 2.132288 2.168535 2.734386 2.710560 3.275815 3.511201 4.110595 2.536905 5.095911 6.103798 0.000000 3.541699 2.185177 1.109494 2.811442 2.880696 2.177231 3.387005 2.832397 2.794699 4.674077 4.423156 5.649557 6.634687 3.079208 0.000000 2.709280 2.184876 1.106266 3.506108 2.794620 2.201271 3.994585 3.524699 3.387610 4.025651 3.199184 4.675807 5.507848 2.520175 1.778133 0.000000 4.131520 2.195573 3.512008 1.109327 2.782570 3.995481 2.193980 3.518250 3.448903 5.129044 4.438823 6.475075 7.651791 2.490575 3.821054 4.353255 0.000000 4.302110 2.198278 2.820007 1.109124 2.885172 3.380945 2.170981 2.819289 2.851585 5.298259 5.037019 6.646865 7.824590 3.069547 2.630062 3.825503 1.781791 0.000000 2.154942 2.165706 3.533767 2.722038 1.126555 4.717408 4.139794 5.000653 2.176741 2.781496 2.748637 4.165006 5.366514 2.478371 3.860320 3.819848 2.443562 3.125979 0.000000 5.142325 3.514609 2.191183 3.985366 4.783972 1.107598 3.517258 2.192312 5.188590 6.512285 5.419174 7.217061 8.009181 3.757179 2.500187 2.542911 5.040207 4.201311 5.648417 0.000000 4.552276 2.829417 2.181779 3.405237 4.251115 1.110416 2.842506 2.180477 5.150604 6.038184 4.398461 6.752927 7.563798 2.551634 3.091698 2.515307 4.242996 4.072909 4.891764 1.779165 0.000000 5.154470 2.823360 3.399572 2.182463 4.234281 2.840740 1.110092 2.181495 5.167694 6.519035 5.000961 7.598159 8.621094 2.517795 4.071420 4.233328 2.509864 3.087290 4.302374 3.851071 2.675972 0.000000 6.006983 3.515891 3.990405 2.191347 4.770503 3.517814 1.107580 2.192812 5.227525 7.238908 6.220859 8.486266 9.602487 3.727412 4.211838 5.041304 2.529444 2.491992 4.815453 4.359311 3.851588 1.780270 0.000000 6.347301 3.991823 3.519905 3.516535 5.518857 2.194046 2.192840 1.107686 6.026718 7.766058 6.460960 8.743461 9.693143 4.083979 3.844177 4.369056 4.361367 3.829558 5.996151 2.538592 2.498704 2.501632 2.536869 0.000000 5.721171 3.415155 2.842731 2.834632 4.711998 2.180316 2.179907 1.110126 4.798570 6.989156 6.237245 8.081401 9.106101 3.985362 2.664968 3.852382 3.841805 2.645975 5.296469 2.498100 3.092132 3.092831 2.499356 1.780550 0.000000 3.457523 2.693661 3.229428 2.696196 2.189696 4.461169 4.094860 4.486292 1.102633 3.964731 4.666928 5.343062 6.532047 3.735318 2.733788 3.812669 3.032811 2.072906 2.608088 5.108425 5.182478 4.850318 4.557503 5.581971 4.203282 0.000000 2.675145 2.976939 2.953505 3.763510 2.194984 4.442187 5.022709 5.026250 1.104552 3.040130 4.102805 4.148169 5.223234 3.925544 2.435818 3.013159 4.295325 3.414363 3.094943 4.857664 5.117281 5.645918 5.743073 6.113007 4.818922 1.788326 0.000000 2.922403 3.527898 4.193737 4.005915 2.218139 5.649307 5.512869 5.977779 1.103933 2.734530 4.266889 4.095540 5.272493 4.348664 3.880732 4.371565 4.069967 3.689803 2.447449 6.286263 6.196646 6.060316 6.077793 7.081796 5.836679 1.769475 1.793539 0.000000 2.174975 4.234260 5.127048 5.229259 2.778577 6.526698 6.604895 7.216108 3.270303 1.123288 2.776871 2.113562 3.225895 4.391300 5.388516 4.857652 5.049626 5.506482 2.606991 7.256845 6.612147 6.685620 7.377006 8.221913 7.483572 4.228270 3.726954 2.873370 0.000000 2.120880 4.116208 4.547275 5.187004 2.677749 6.078830 6.572704 6.861862 2.444654 1.103076 3.394284 2.093428 3.209864 4.621739 4.502581 4.201870 5.328723 5.184804 3.108704 6.606065 6.404325 6.889363 7.369362 7.922079 6.918143 3.520176 2.428603 2.090790 1.787201 0.000000 2.137421 2.698829 3.152224 4.083493 2.835806 3.894690 4.677367 4.945138 4.246095 3.398036 1.101625 3.838015 4.592746 2.022508 4.102436 2.700570 4.341145 4.885804 3.233571 4.620227 3.447401 4.342137 5.725332 5.655190 5.656714 4.907890 4.407476 4.877701 3.828094 4.223094 0.000000 2.114800 4.005481 4.471315 5.424366 3.433378 5.482444 6.281473 6.583855 4.623958 2.577038 1.102417 2.441447 2.993514 3.579725 5.206511 3.805992 5.537587 6.081705 3.711116 6.096051 5.144325 6.018743 7.292670 7.365901 7.175492 5.541250 4.720653 4.916847 2.975642 3.596394 1.776724 0.000000 2.179303 3.271671 4.309209 4.363226 2.750105 5.245011 5.283310 5.977206 4.189373 2.858686 1.119620 3.474250 4.343193 2.705587 5.084009 4.078391 4.181654 5.143686 2.527965 6.114207 4.909991 4.945636 6.169764 6.770131 6.618797 4.900141 4.687147 4.463092 2.733649 3.846111 1.801771 1.800977 0.000000 4.621970 7.089752 7.215392 8.526014 6.052000 8.455455 9.598991 9.693359 6.477239 3.782119 4.655317 2.307402 1.074567 7.037190 7.547502 6.333887 8.688552 8.860622 6.423168 8.775516 8.348635 9.549289 10.593044 10.562821 10.032170 7.578172 6.205390 6.315952 4.252696 4.236102 5.391661 3.745810 5.220571 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H21N</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-1.537771"
                                 y3="-0.06532"
                                 z3="0.139284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.974279"
                                 y3="0.130851"
                                 z3="0.310363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.289647"
                                 y3="-0.715537"
                                 z3="-0.948204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.165705"
                                 y3="1.067235"
                                 z3="0.645461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.383227"
                                 y3="0.897627"
                                 z3="0.224313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.591356"
                                 y3="-1.530865"
                                 z3="-0.757695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.466791"
                                 y3="0.253559"
                                 z3="0.850772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.785287"
                                 y3="-0.615741"
                                 z3="-0.390221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.409759"
                                 y3="1.893036"
                                 z3="-0.961428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.840749"
                                 y3="0.650016"
                                 z3="-0.008581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.591152"
                                 y3="-1.01531"
                                 z3="1.277077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.995734"
                                 y3="-0.249143"
                                 z3="-0.194974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.99509"
                                 y3="-0.953857"
                                 z3="-0.351894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.904055"
                                 y3="-0.570464"
                                 z3="1.167795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.410092"
                                 y3="-0.044738"
                                 z3="-1.823703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.43461"
                                 y3="-1.380898"
                                 z3="-1.171884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.938543"
                                 y3="1.661956"
                                 z3="1.553927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.330583"
                                 y3="1.790045"
                                 z3="-0.179473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.469837"
                                 y3="1.492217"
                                 z3="1.177248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.819392"
                                 y3="-2.104676"
                                 z3="-1.677213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.441471"
                                 y3="-2.27471"
                                 z3="0.053016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.351014"
                                 y3="-0.404628"
                                 z3="1.737162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.312089"
                                 y3="0.935774"
                                 z3="1.067073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.693236"
                                 y3="-1.22368"
                                 z3="-0.208539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.010929"
                                 y3="0.049019"
                                 z3="-1.250198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.552106"
                                 y3="2.427411"
                                 z3="-1.03254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.57918"
                                 y3="1.358138"
                                 z3="-1.912855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.191619"
                                 y3="2.663876"
                                 z3="-0.846671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.052842"
                                 y3="1.311136"
                                 z3="0.874432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.782309"
                                 y3="1.307764"
                                 z3="-0.89217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.752974"
                                 y3="-1.728526"
                                 z3="1.228506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.524803"
                                 y3="-1.597819"
                                 z3="1.211474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.564419"
                                 y3="-0.505457"
                                 z3="2.273512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.859862"
                                 y3="-1.575729"
                                 z3="-0.493807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 21 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">158.13509999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H21N/c1-4-10-13(3)11(2)12-8-6-5-7-9-12/h1,11-12H,5-10H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,11,12,8,6,7,3,4,10,5,2,1/E:(6,7)(8,9)/CRV:1.2,4.2/rA:34NCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s1;s1;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7626620 0.3612186 0.3409869</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= 7260 NPrTT= 35847 LenC2= 6820 LenP2D= 22940.</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= 172 RedAO= T EigKep= 1.88D-03 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34.</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">-523.494077399759</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.584399306647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090321906888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.788551738356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204152431709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.789163710451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000611972095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.792640656314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003476945862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794010309292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001369652978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794059478880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049169588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794062792579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003313699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794268086157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205293579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794268564686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000478529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794268552781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794268583452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794268590105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794268590529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794268590567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-523.794268590562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-523.794268591</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.208203260013e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.852470925036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.890414404621e+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=113383379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109726 IEndB=      109726 NGot=   939524096 MDV=   828729490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   828729490 LenY=   828699465</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=  14878 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523580 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=113283515.</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= 14878 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 6.10D-15 1.00D-09 XBig12= 1.56D+02 5.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 6.10D-15 1.00D-09 XBig12= 6.04D+01 2.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 6.10D-15 1.00D-09 XBig12= 6.03D-01 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 6.10D-15 1.00D-09 XBig12= 1.35D-04 1.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.10D-15 1.00D-09 XBig12= 1.15D-08 1.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.10D-15 1.00D-09 XBig12= 3.35D-13 5.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.10D-15 1.00D-09 XBig12= 1.82D-16 1.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 105 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 132.04 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">168.571 11.206 120.879 4.313 0.959 106.671</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">239.663 32.575 206.105 8.257 1.491 180.799</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">PT1831.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  8 01:41:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-13.99065 -9.94217 -9.92590 -9.91193 -9.90266 -9.90012 -9.89130 -9.88528 -9.88496 -9.88303 -9.88182 -9.88142 -9.87587 -0.83752 -0.74725 -0.70365 -0.68156 -0.65820 -0.64833 -0.62988 -0.58603 -0.54978 -0.53686 -0.50071 -0.47727 -0.47374 -0.43660 -0.42611 -0.41285 -0.40419 -0.39237 -0.37844 -0.37784 -0.36966 -0.35825 -0.34052 -0.33346 -0.32367 -0.32123 -0.31482 -0.30704 -0.29895 -0.28630 -0.27825 -0.26125 -0.25134 -0.24815 -0.23831 -0.23300 -0.16299</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">0.00069 0.01485 0.08136 0.08858 0.09296 0.09910 0.10345 0.10701 0.11342 0.11781 0.12116 0.12266 0.13414 0.13876 0.14839 0.15161 0.15648 0.16929 0.17006 0.17870 0.17919 0.18705 0.19157 0.19796 0.19888 0.20294 0.20979 0.21114 0.21764 0.22847 0.23211 0.23347 0.24150 0.24957 0.26280 0.26592 0.26973 0.28372 0.29468 0.29984 0.31307 0.32079 0.32444 0.33336 0.34539 0.34783 0.36272 0.37247 0.38527 0.38649 0.39539 0.40360 0.42412 0.42973 0.43557 0.44655 0.45175 0.46998 0.47952 0.49204 0.49894 0.50714 0.51532 0.54182 0.55488 0.55999 0.57066 0.61038 0.65688 0.70345 0.71712 0.75791 0.80437 0.82864 0.84151 0.86974 0.89547 0.90819 0.92546 0.94069 0.96032 0.97376 0.98333 0.99631 1.01226 1.03243 1.07059 1.08846 1.09783 1.10483 1.11781 1.12076 1.13366 1.14817 1.15358 1.17235 1.18346 1.20773 1.22435 1.26018 1.27077 1.28750 1.30446 1.34081 1.36701 1.37974 1.45588 1.46473 1.62496 22.39610 22.48314 22.56759 22.59858 22.61698 22.63086 22.65007 22.67459 22.68063 22.70673 22.71076 22.76314 31.55983</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.107800 -0.004911 -0.458130 -0.457856 -0.009232 -0.412171 -0.409938 -0.383344 -0.802363 -0.421625 -0.661477 0.188377 -0.504922 0.200678 0.198258 0.233613 0.192796 0.189436 0.173092 0.198317 0.188872 0.191962 0.197182 0.197416 0.188850 0.231998 0.240747 0.217456 0.201719 0.257991 0.234442 0.246999 0.188366 0.275201</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.107800 0.195767 -0.026258 -0.075624 0.163860 -0.024982 -0.020795 0.002922 -0.112162 0.038086 0.008329 0.188377 -0.229721</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.29377697e-01 2.86302429e-01 3.07961508e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68570529e+02 1.12058249e+01 1.20879131e+02 4.31318876e+00 9.59466620e-01 1.06671385e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-18.9453 -5.8264 -0.0010 -0.0002 0.0004 8.4443 34.9178 48.0452 78.8050</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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               </property>
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.261615</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-523.491406</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-523.476823</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-523.475879</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-523.532654</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">56.558</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">119.492</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.456</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.671</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">197.422</scalar>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.917</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.850</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.396</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.859</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.655</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.322</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.594</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.730</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.794</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.361605</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.270130</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.437509</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000202187</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">0.5830 0.7277 0.7828</array>
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                  <bond atomRefs2="a2 a14" order="S"/>
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                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">158.13509999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H21N/c1-4-10-13(3)11(2)12-8-6-5-7-9-12/h1,11-12H,5-10H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,11,12,8,6,7,3,4,10,5,2,1/E:(6,7)(8,9)/CRV:1.2,4.2/rA:34NCCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s6s7;s5;s1;s1;s10;s12;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
