<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078529</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.6830"
                        y3="0.3256"
                        z3="-1.4087"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.5325"
                        y3="0.2477"
                        z3="-0.0472"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0428"
                        y3="-1.1309"
                        z3="0.3498"/>
                  <atom elementType="C" id="a4" x3="0.4537" y3="1.2936" z3="0.4337"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3558"
                        y3="-1.4176"
                        z3="-0.1828"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8596"
                        y3="1.0431"
                        z3="-0.0979"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3490"
                        y3="-0.3532"
                        z3="0.2711"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8736"
                        y3="0.5004"
                        z3="0.5853"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.8863"
                        y3="-0.5088"
                        z3="0.0967"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.7324"
                        y3="-1.8658"
                        z3="-0.0737"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.0705"
                        y3="-1.1764"
                        z3="1.4442"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4348"
                        y3="1.2625"
                        z3="1.5292"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.0729"
                        y3="2.2617"
                        z3="0.0897"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.3384"
                        y3="-1.4522"
                        z3="-1.2788"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.6873"
                        y3="-2.4030"
                        z3="0.1632"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.5460"
                        y3="1.7943"
                        z3="0.3080"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8712"
                        y3="1.1545"
                        z3="-1.1888"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.4852"
                        y3="-0.4186"
                        z3="1.3576"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.3272"
                        y3="-0.5376"
                        z3="-0.1866"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.7473"
                        y3="0.4585"
                        z3="1.6722"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.1649"
                        y3="1.5144"
                        z3="0.2884"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.8894"
                        y3="-0.1880"
                        z3="0.3992"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.8968"
                        y3="-0.6228"
                        z3="-0.9911"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.7339"
                        y3="-1.4951"
                        z3="0.5453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
               </bondArray>
               <formula concise="C 7 H 15 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">114.081</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/C7H15NO/c1-2-8(9)6-4-3-5-7-8/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:8.4,9.1/rA:24O1N4CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/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-30557.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=000078529.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078529</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 8 5 10 11 6 12 13 7 14 15 7 16 17 18 19 9 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.372 1.5159 1.5158 1.5041 1.5238 1.0932 1.0957 1.5238 1.0961 1.0957 1.5249 1.0967 1.0957 1.5249 1.0955 1.0966 1.097 1.0956 1.5109 1.095 1.096 1.0957 1.0938 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 2 2 2 9 9 20 8 8 8 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 4 8 4 8 8 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.3013 110.3046 108.0557 109.5259 109.3103 109.3143 112.0906 107.8268 106.9286 108.4883 111.3768 110.0652 112.096 106.6354 106.4942 111.0954 110.8777 109.4423 111.2497 109.9182 109.6648 109.258 109.6748 106.9778 111.2366 109.639 109.8833 109.7019 109.2894 106.9947 110.9821 109.5159 109.8576 109.5188 109.8506 107.0308 110.4512 107.946 106.1705 111.8847 110.6237 109.5692 109.1941 113.432 112.0955 107.2343 106.1543 108.3682</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 4 4 4 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">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 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 9 20 21 9 20 21 9 20 21 7 14 15 7 14 15 7 14 15 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">65.0949 -54.2466 -172.5796 -56.4899 -175.8314 65.8356 -176.233 64.4255 -53.9075 -65.077 173.1389 56.3453 56.5059 -65.2783 177.9281 176.2465 54.4624 -62.3312 58.5491 -178.8395 -61.4206 -61.5111 61.1003 178.5192 178.6156 -58.773 58.6459 56.0149 -65.137 177.5206 174.9674 53.8155 -63.5269 -63.7427 175.1054 57.7629 -56.0372 -177.5509 65.1221 63.1578 -58.3559 -175.683 -174.9058 63.5805 -53.7465 -53.9547 67.0816 -175.6352 67.5829 -171.3807 -54.0976 -175.4546 -54.4182 62.8649 53.9598 -67.0749 175.6444 175.4368 54.4021 -62.8786 -67.5466 171.4187 54.138 -168.3407 -48.8163 74.3187 71.3822 -169.0934 -45.9584 -51.0871 68.4372 -168.4277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3570 NPrTT= 17625 LenC2= 3507 LenP2D= 12714.</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= 120 RedAO= T EigKep= 2.26D-03 NBF= 120</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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 6 out of a maximum of 144</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00327 0.00454 0.00569 0.00630 0.00665 0.01970 0.02157 0.03932 0.04113 0.04249 0.04300 0.04731 0.04831 0.04939 0.05079 0.05097 0.05523 0.05601 0.05864 0.06100 0.06144 0.06972 0.07757 0.07921 0.07965 0.08039 0.08124 0.08201 0.08398 0.08506 0.09167 0.11769 0.11924 0.12093 0.13971 0.15549 0.15807 0.15956 0.16109 0.18155 0.21172 0.24565 0.28177 0.28614 0.28999 0.29871 0.30362 0.30586 0.31739 0.33469 0.33975 0.34028 0.34057 0.34127 0.34141 0.34153 0.34168 0.34172 0.34181 0.34215 0.34286 0.34415 0.34541 0.35194 0.35808 0.48377</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.75470809D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00172638 0.00000473 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000457 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.69593 2.91970 2.91777 2.92546 2.90025 2.07965 2.09589 2.89836 2.09649 2.08292 2.92141 2.08827 2.09134 2.92253 2.09124 2.08770 2.09907 2.08980 2.89105 2.09429 2.08485 2.08684 2.08664 2.08652 1.92339 1.91539 1.91973 1.89353 1.92593 1.88527 1.91551 1.84618 1.89382 1.93594 1.95231 1.91665 1.92132 1.89449 1.83783 1.95040 1.93986 1.91614 1.94534 1.86947 1.89835 1.91742 1.93976 1.89135 1.94265 1.89885 1.87191 1.93851 1.91817 1.89181 1.91869 1.91708 1.92167 1.91743 1.92192 1.86645 1.95094 1.89541 1.81674 1.96882 1.91876 1.90668 1.91552 1.87690 1.97170 1.90724 1.88161 1.91035 1.03697 -1.05248 -3.10811 -1.06045 3.13329 1.07765 -3.12268 1.07106 -0.98458 -1.04133 3.10202 1.05102 1.06106 -1.07877 -3.12977 -3.13426 1.00910 -1.04190 0.93564 3.11887 -1.13455 -1.19007 0.99316 3.02293 3.02583 -1.07413 0.95564 1.02668 -1.07115 -3.11187 3.06039 0.96256 -1.07816 -1.07632 3.10903 1.06831 -1.02243 3.11912 1.07628 1.08411 -1.05752 -3.10036 -3.05179 1.08976 -0.95308 -0.96176 1.15009 -3.08215 1.10760 -3.06374 -1.01280 -3.08250 -0.97066 1.08028 0.95724 -1.15439 3.07749 3.07590 0.96426 -1.08705 -1.11394 3.05761 1.00630 -2.86215 -0.78916 1.32071 1.27909 -2.93111 -0.82123 -0.85367 1.21931 -2.95400</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">-0.00030 0.00007 -0.00014 0.00006 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00005 0.00004 0.00006 0.00002 0.00005 0.00002 0.00006 0.00006 0.00001 -0.00002 0.00003 0.00003 0.00004 0.00004 0.00006 -0.00002 -0.00004 0.00005 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00005 -0.00001 0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00003 0.00003 0.00000 0.00003 0.00002 -0.00002 0.00002 0.00005 0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">-0.00014 0.00004 -0.00005 -0.00016 -0.00005 -0.00004 0.00000 -0.00009 0.00006 -0.00004 0.00007 0.00007 -0.00010 0.00000 -0.00011 0.00006 -0.00001 0.00001 0.00007 0.00006 -0.00007 -0.00006 0.00004 0.00002 0.00009 0.00032 0.00013 -0.00002 -0.00040 -0.00012 0.00004 0.00011 0.00006 -0.00012 0.00001 -0.00009 0.00022 0.00030 -0.00006 -0.00012 -0.00014 -0.00018 0.00003 0.00005 0.00006 -0.00005 0.00006 -0.00016 0.00009 -0.00004 0.00005 0.00003 0.00001 -0.00016 -0.00006 -0.00013 0.00026 -0.00003 0.00008 -0.00011 0.00019 0.00018 -0.00017 -0.00013 0.00004 -0.00011 0.00006 0.00027 0.00004 -0.00022 -0.00021 0.00005 0.00057 0.00062 0.00064 0.00014 0.00020 0.00022 0.00053 0.00059 0.00061 -0.00058 -0.00076 -0.00066 -0.00029 -0.00048 -0.00038 -0.00085 -0.00103 -0.00094 -0.00074 -0.00064 -0.00077 -0.00068 -0.00058 -0.00071 -0.00035 -0.00025 -0.00039 0.00011 0.00011 0.00024 0.00020 0.00020 0.00033 0.00000 0.00000 0.00013 0.00025 0.00017 0.00035 0.00070 0.00062 0.00080 0.00027 0.00019 0.00037 -0.00003 -0.00019 -0.00025 0.00003 -0.00013 -0.00019 -0.00016 -0.00032 -0.00038 -0.00019 0.00003 0.00014 -0.00015 0.00006 0.00017 -0.00032 -0.00010 0.00001 0.00156 0.00149 0.00176 0.00128 0.00121 0.00148 0.00148 0.00141 0.00168</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">-0.00074 0.00032 -0.00065 0.00014 -0.00009 0.00004 0.00003 0.00010 0.00003 0.00015 0.00008 0.00016 0.00001 0.00007 0.00001 0.00017 0.00015 -0.00001 -0.00008 0.00002 0.00010 0.00006 0.00012 0.00015 -0.00013 -0.00070 0.00063 -0.00008 0.00006 0.00021 -0.00002 -0.00028 0.00010 0.00008 0.00006 0.00003 -0.00011 0.00007 -0.00020 0.00019 0.00007 -0.00005 -0.00018 -0.00002 0.00035 -0.00001 0.00017 -0.00031 0.00025 -0.00025 0.00059 0.00000 -0.00013 -0.00046 -0.00013 -0.00007 0.00023 0.00004 0.00004 -0.00011 -0.00014 0.00013 0.00063 -0.00044 0.00014 -0.00024 0.00023 -0.00011 0.00004 -0.00060 -0.00001 0.00042 -0.00148 -0.00141 -0.00135 -0.00049 -0.00042 -0.00036 -0.00074 -0.00067 -0.00061 0.00071 0.00049 0.00062 0.00008 -0.00014 -0.00001 0.00023 0.00001 0.00014 0.00102 0.00045 0.00056 0.00074 0.00017 0.00027 0.00067 0.00010 0.00021 0.00030 0.00044 0.00064 0.00000 0.00014 0.00033 0.00015 0.00028 0.00048 0.00003 0.00004 0.00038 0.00017 0.00018 0.00053 0.00029 0.00031 0.00065 0.00005 -0.00003 -0.00007 -0.00010 -0.00018 -0.00022 -0.00039 -0.00047 -0.00051 -0.00015 -0.00001 0.00008 -0.00030 -0.00016 -0.00007 -0.00096 -0.00082 -0.00072 0.00482 0.00417 0.00464 0.00509 0.00443 0.00491 0.00560 0.00494 0.00542</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">-0.00088 0.00036 -0.00070 -0.00001 -0.00014 0.00000 0.00003 0.00001 0.00010 0.00011 0.00015 0.00024 -0.00009 0.00007 -0.00010 0.00023 0.00014 -0.00001 -0.00001 0.00008 0.00003 -0.00001 0.00017 0.00017 -0.00004 -0.00038 0.00076 -0.00011 -0.00034 0.00009 0.00002 -0.00016 0.00016 -0.00003 0.00007 -0.00006 0.00010 0.00038 -0.00026 0.00007 -0.00007 -0.00024 -0.00015 0.00003 0.00040 -0.00006 0.00022 -0.00047 0.00034 -0.00029 0.00065 0.00003 -0.00013 -0.00061 -0.00019 -0.00019 0.00049 0.00000 0.00011 -0.00022 0.00004 0.00031 0.00046 -0.00057 0.00018 -0.00034 0.00029 0.00016 0.00008 -0.00082 -0.00022 0.00047 -0.00091 -0.00078 -0.00070 -0.00035 -0.00022 -0.00015 -0.00020 -0.00008 0.00000 0.00013 -0.00027 -0.00004 -0.00021 -0.00061 -0.00039 -0.00062 -0.00102 -0.00080 0.00029 -0.00019 -0.00022 0.00006 -0.00042 -0.00044 0.00032 -0.00015 -0.00018 0.00041 0.00055 0.00087 0.00020 0.00034 0.00066 0.00015 0.00029 0.00061 0.00027 0.00021 0.00073 0.00087 0.00080 0.00133 0.00057 0.00050 0.00102 0.00002 -0.00022 -0.00032 -0.00007 -0.00031 -0.00041 -0.00055 -0.00079 -0.00088 -0.00034 0.00002 0.00022 -0.00046 -0.00010 0.00011 -0.00128 -0.00092 -0.00072 0.00638 0.00566 0.00640 0.00637 0.00564 0.00639 0.00707 0.00635 0.00710</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.69505 2.92007 2.91707 2.92545 2.90011 2.07965 2.09592 2.89838 2.09659 2.08303 2.92157 2.08851 2.09125 2.92260 2.09115 2.08793 2.09921 2.08979 2.89104 2.09437 2.08488 2.08684 2.08681 2.08669 1.92335 1.91501 1.92049 1.89343 1.92559 1.88536 1.91553 1.84601 1.89398 1.93591 1.95238 1.91658 1.92142 1.89486 1.83757 1.95047 1.93980 1.91590 1.94519 1.86950 1.89876 1.91737 1.93999 1.89089 1.94299 1.89856 1.87256 1.93854 1.91804 1.89120 1.91850 1.91688 1.92216 1.91743 1.92204 1.86622 1.95098 1.89572 1.81719 1.96825 1.91893 1.90633 1.91581 1.87706 1.97178 1.90642 1.88139 1.91082 1.03606 -1.05326 -3.10882 -1.06080 3.13306 1.07750 -3.12288 1.07098 -0.98458 -1.04120 3.10176 1.05098 1.06085 -1.07938 -3.13015 -3.13488 1.00807 -1.04270 0.93592 3.11868 -1.13477 -1.19001 0.99275 3.02249 3.02615 -1.07428 0.95546 1.02709 -1.07060 -3.11100 3.06060 0.96290 -1.07750 -1.07617 3.10932 1.06892 -1.02216 3.11933 1.07701 1.08498 -1.05672 -3.09904 -3.05122 1.09027 -0.95205 -0.96174 1.14987 -3.08247 1.10753 -3.06406 -1.01321 -3.08305 -0.97145 1.07940 0.95690 -1.15438 3.07771 3.07544 0.96416 -1.08694 -1.11522 3.05669 1.00558 -2.85577 -0.78350 1.32711 1.28546 -2.92546 -0.81484 -0.84660 1.22566 -2.94691</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">0.000298 0.000037 0.009745 0.001726</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.171210e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 4 8 5 10 11 6 12 13 7 14 15 7 16 17 18 19 9 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4266 1.545 1.544 1.5481 1.5347 1.1005 1.1091 1.5337 1.1094 1.1022 1.5459 1.1051 1.1067 1.5465 1.1066 1.1048 1.1108 1.1059 1.5299 1.1083 1.1033 1.1043 1.1042 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 3 3 4 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 2 2 2 9 9 20 8 8 8 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">3 4 8 4 8 8 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.2023 109.7437 109.9925 108.4915 110.3477 108.0181 109.7505 105.7781 108.5077 110.9212 111.8591 109.8157 110.0833 108.5461 105.3001 111.7497 111.1459 109.7865 111.4598 107.1128 108.7677 109.8603 111.1403 108.3665 111.3058 108.7962 107.2527 111.0687 109.903 108.3928 109.9329 109.8405 110.1034 109.8605 110.1181 106.9395 111.7805 108.5991 104.0915 112.8052 109.9366 109.2445 109.7514 107.5383 112.9701 109.2767 107.8083 109.4552</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 4 4 4 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">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 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 9 20 21 9 20 21 9 20 21 7 14 15 7 14 15 7 14 15 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">59.4139 -60.3027 -178.0819 -60.7594 179.5241 61.7449 -178.9164 61.367 -56.4122 -59.6641 177.7329 60.2193 60.7942 -61.8088 -179.3224 -179.5799 57.8171 -59.6966 53.608 178.698 -65.0049 -68.1859 56.9041 173.2012 173.3671 -61.5429 54.7542 58.8246 -61.3723 -178.2972 175.3476 55.1508 -61.7742 -61.6688 178.1344 61.2094 -58.581 178.7126 61.6665 62.1148 -60.5916 -177.6377 -174.8547 62.4389 -54.6072 -55.1047 65.8951 -176.5944 63.4605 -175.5397 -58.0292 -176.6145 -55.6147 61.8958 54.846 -66.1419 176.3269 176.2358 55.248 -62.2832 -63.8243 175.1879 57.6567 -163.9889 -45.2157 75.6712 73.2867 -167.9401 -47.0533 -48.9119 69.8613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.6830"
                                 y3="0.3256"
                                 z3="-1.4087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.5325"
                                 y3="0.2477"
                                 z3="-0.0472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.0428"
                                 y3="-1.1309"
                                 z3="0.3498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.4537" y3="1.2936" z3="0.4337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.3558"
                                 y3="-1.4176"
                                 z3="-0.1828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.8596"
                                 y3="1.0431"
                                 z3="-0.0979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.3490"
                                 y3="-0.3532"
                                 z3="0.2711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.8736"
                                 y3="0.5004"
                                 z3="0.5853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.8863"
                                 y3="-0.5088"
                                 z3="0.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.7324"
                                 y3="-1.8658"
                                 z3="-0.0737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.0705"
                                 y3="-1.1764"
                                 z3="1.4442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.4348"
                                 y3="1.2625"
                                 z3="1.5292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.0729"
                                 y3="2.2617"
                                 z3="0.0897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.3384"
                                 y3="-1.4522"
                                 z3="-1.2788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.6873"
                                 y3="-2.4030"
                                 z3="0.1632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.5460"
                                 y3="1.7943"
                                 z3="0.3080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.8712"
                                 y3="1.1545"
                                 z3="-1.1888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.4852"
                                 y3="-0.4186"
                                 z3="1.3576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.3272"
                                 y3="-0.5376"
                                 z3="-0.1866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.7473"
                                 y3="0.4585"
                                 z3="1.6722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.1649"
                                 y3="1.5144"
                                 z3="0.2884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.8894"
                                 y3="-0.1880"
                                 z3="0.3992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.8968"
                                 y3="-0.6228"
                                 z3="-0.9911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.7339"
                                 y3="-1.4951"
                                 z3="0.5453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">114.081</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO/c1-2-8(9)6-4-3-5-7-8/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:8.4,9.1/rA:24O1N4CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.372006 0.000000 2.371407 1.515900 0.000000 2.371402 1.515837 2.476237 0.000000 2.949285 2.521366 1.523792 2.923091 0.000000 2.949206 2.521383 2.923326 1.523779 2.513179 0.000000 3.532070 2.960648 2.516291 2.516059 1.524932 1.524902 0.000000 2.328974 1.504149 2.463418 2.463427 3.833761 3.833806 4.319457 0.000000 2.795887 2.476565 2.921739 3.810225 4.347350 4.996982 5.240515 1.510886 0.000000 2.566496 2.123098 1.093151 3.412638 2.138543 3.896248 3.449909 2.708417 2.551425 0.000000 3.281798 2.113239 1.095696 2.719705 2.177071 3.321075 2.812081 2.607784 3.192205 1.793712 0.000000 3.280018 2.109627 2.710618 1.096104 3.310909 2.173855 2.803117 2.607768 4.027315 3.703769 2.492145 0.000000 2.562239 2.107474 3.404522 1.095702 3.906064 2.170824 3.471489 2.671453 4.053712 4.208499 3.698076 1.789283 0.000000 2.695089 2.811897 2.159464 3.354813 1.096684 2.809394 2.152046 4.195767 4.542036 2.431367 3.078278 4.008859 4.155398 0.000000 3.941377 3.463812 2.155529 3.906378 1.095729 3.460270 2.156657 4.613882 4.950781 2.489910 2.497072 4.107384 4.936711 1.762134 0.000000 3.940886 3.463423 3.906460 2.155045 3.460312 1.095537 2.156833 4.613452 5.904134 4.928482 4.118505 2.496258 2.526330 3.809986 4.286684 0.000000 2.694322 2.811283 3.354659 2.158972 2.809514 1.096635 2.152385 4.195093 5.201239 4.140579 4.016962 3.076107 2.468671 2.662116 3.810188 1.762132 0.000000 4.271269 3.394692 2.813151 2.812865 2.155546 2.155556 1.096955 4.521078 5.518244 3.807356 2.667089 2.657007 3.822404 3.055173 2.449710 2.449956 3.055453 0.000000 4.280227 3.941245 3.463615 3.463390 2.158896 2.158780 1.095613 5.359253 6.220022 4.272846 3.822557 3.814487 4.301499 2.446369 2.508256 2.508518 2.446946 1.762861 0.000000 3.262260 2.115777 2.679600 2.660014 4.073083 4.060140 4.404726 1.095015 2.171449 3.079052 2.352985 2.329898 3.011472 4.677683 4.718235 4.698705 4.665113 4.333859 5.495262 0.000000 2.547434 2.093295 3.391856 2.631906 4.605864 4.070375 4.885030 1.095993 2.156503 3.689028 3.600387 2.891622 2.367633 4.850767 5.495557 4.719249 4.312975 5.148117 5.882133 1.790033 0.000000 3.716623 3.414365 3.960787 4.588992 5.418742 5.900315 6.241902 2.138218 1.095732 3.606286 4.080803 4.698889 4.668687 5.634162 6.005123 6.734404 6.124423 6.450367 7.248772 2.574312 2.425766 0.000000 2.444333 2.690471 3.193978 4.114425 4.401098 5.118239 5.402245 2.189419 1.093808 2.659191 3.771622 4.583211 4.278737 4.325228 5.051286 6.095417 5.092318 5.875714 6.276357 3.095759 2.596232 1.762736 0.000000 3.367381 2.869594 2.722661 4.236755 4.154730 5.287382 5.216799 2.173416 1.094192 2.127576 2.829009 4.314288 4.711607 4.462377 4.529602 6.225256 5.588777 5.390518 6.179759 2.461673 3.073573 1.750724 1.774252 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.0148177 1.2249843 1.0748776</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
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                            size="120">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="120">1.13268 0.85911 0.96051 0.98944 1.28067 1.28915 0.74413 0.51368 0.51490 0.18095 1.15952 0.83068 0.85008 0.72790 1.00198 1.00023 0.97024 0.16725 0.15347 0.06895 1.17433 0.81406 0.73960 0.59594 0.92387 0.78934 0.92456 0.09959 0.09812 0.19930 1.17436 0.81404 0.74131 0.59123 0.85799 0.85570 0.91635 0.06266 0.15575 0.18636 1.17422 0.81422 0.72318 0.62084 0.85079 0.90194 0.93744 0.04638 0.13841 0.19874 1.17422 0.81423 0.72371 0.61823 0.86198 0.88823 0.94010 0.08358 0.09652 0.20179 1.17425 0.81427 0.72467 0.60400 0.90353 0.86525 0.91220 0.16833 0.05635 0.18279 1.17436 0.81403 0.74518 0.56961 0.78275 0.94425 0.90624 0.04487 0.15623 0.14682 1.17417 0.81432 0.72431 0.68522 0.89363 0.89416 0.95306 0.18034 0.16425 0.24996 0.51691 0.22504 0.52003 0.29103 0.51963 0.29478 0.51505 0.23330 0.51114 0.24319 0.51694 0.28363 0.51687 0.28339 0.51119 0.24051 0.51942 0.29398 0.51957 0.25642 0.52044 0.28823 0.51532 0.23808 0.51252 0.27219 0.50409 0.21147 0.51786 0.26564</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7854 -0.4107 4.1338</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2277</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.2179 -53.7279 -62.0627</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2663 -3.3969 1.8296</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1183 2.6082 -5.7265 0.2663 -3.3969 1.8296</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.4982 4.2304 2.9681 1.1891 2.5947 -2.5492 6.1218 -1.6759 -1.5659 -1.3637</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1054.4353 -376.2335 -212.1752 -10.8129 -0.4857 -7.6848 -3.6549 -0.5324 1.1243 -241.0756 -217.7859 -103.2417 3.3408 2.0439 0.5334</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.607282"
                                 y3="0.241008"
                                 z3="-1.441974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.517482"
                                 y3="0.192312"
                                 z3="-0.019013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.013294"
                                 y3="-1.185751"
                                 z3="0.435262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.457098"
                                 y3="1.281118"
                                 z3="0.479677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.400549"
                                 y3="-1.433332"
                                 z3="-0.172743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.849337"
                                 y3="1.058278"
                                 z3="-0.123975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.405831"
                                 y3="-0.336277"
                                 z3="0.246573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.905469"
                                 y3="0.468148"
                                 z3="0.608669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.978949"
                                 y3="-0.464789"
                                 z3="0.044937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.714998"
                                 y3="-1.923509"
                                 z3="0.065924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.03887"
                                 y3="-1.205162"
                                 z3="1.543892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.48044"
                                 y3="1.25277"
                                 z3="1.588485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.024613"
                                 y3="2.236318"
                                 z3="0.139874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.279239"
                                 y3="-1.43138"
                                 z3="-1.27113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.751512"
                                 y3="-2.435981"
                                 z3="0.137546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.52351"
                                 y3="1.86207"
                                 z3="0.228242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.748396"
                                 y3="1.14364"
                                 z3="-1.220799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.588872"
                                 y3="-0.39098"
                                 z3="1.340801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.379114"
                                 y3="-0.502089"
                                 z3="-0.251609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.814372"
                                 y3="0.401553"
                                 z3="1.711161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.126375"
                                 y3="1.511006"
                                 z3="0.324382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.981333"
                                 y3="-0.067428"
                                 z3="0.283331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.850411"
                                 y3="-0.495924"
                                 z3="-1.051317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.916305"
                                 y3="-1.489318"
                                 z3="0.451803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">114.081</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO/c1-2-8(9)6-4-3-5-7-8/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:8.4,9.1/rA:24O1N4CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.426623 0.000000 2.438190 1.545039 0.000000 2.430530 1.544019 2.506865 0.000000 2.906157 2.518967 1.534746 2.946861 0.000000 2.905173 2.522448 2.952874 1.533748 2.532175 0.000000 3.501900 2.982567 2.545868 2.543200 1.545946 1.546537 0.000000 2.437625 1.548088 2.539114 2.501855 3.893069 3.870863 4.400627 0.000000 2.886842 2.548468 3.102524 3.878609 4.490597 5.065630 5.390086 1.529877 0.000000 2.640170 2.126718 1.100504 3.437242 2.184669 3.937376 3.505926 2.726136 2.693284 0.000000 3.379988 2.169132 1.109095 2.736614 2.202968 3.344059 2.835578 2.730396 3.449964 1.807963 0.000000 3.374979 2.168978 2.737614 1.109415 3.341208 2.200959 2.834242 2.695966 4.159317 3.719679 2.497680 0.000000 2.623509 2.120630 3.434813 1.102233 3.931573 2.187924 3.507112 2.659213 4.040592 4.225714 3.716888 1.809315 0.000000 2.526863 2.726239 2.138861 3.331499 1.105067 2.799888 2.184464 4.157429 4.560537 2.450895 3.084483 4.002516 4.125170 0.000000 3.901931 3.475741 2.161739 3.950872 1.106688 3.505397 2.201994 4.693553 5.125567 2.520205 2.534930 4.162660 4.981222 1.793497 0.000000 3.901195 3.478053 3.953891 2.161200 3.504498 1.106638 2.201572 4.658711 5.977033 4.984465 4.160803 2.528960 2.528310 3.826636 4.367774 0.000000 2.532367 2.735602 3.343528 2.139619 2.803606 1.104762 2.185305 4.141735 5.151400 4.139006 4.010345 3.084103 2.452917 2.617894 3.828681 1.793505 0.000000 4.284699 3.440750 2.843460 2.842869 2.188476 2.189252 1.110779 4.633920 5.717109 3.858694 2.684520 2.684911 3.862686 3.101573 2.516153 2.513621 3.102136 0.000000 4.226171 3.964814 3.502561 3.500397 2.188185 2.188893 1.105874 5.441346 6.365084 4.345460 3.856859 3.855876 4.347966 2.512465 2.557434 2.559602 2.511373 1.781178 0.000000 3.380103 2.172373 2.736386 2.729425 4.153506 4.149912 4.527640 1.108252 2.209771 3.053087 2.458459 2.450670 3.035980 4.671630 4.821141 4.811379 4.673371 4.489302 5.625062 0.000000 2.653404 2.108415 3.444267 2.598326 4.621197 4.026447 4.894835 1.103255 2.169963 3.722188 3.681448 2.908630 2.277471 4.775092 5.536392 4.664109 4.187648 5.184999 5.890223 1.803160 0.000000 3.802108 3.486709 4.150996 4.642929 5.571208 5.952295 6.392926 2.168386 1.104310 3.763143 4.364114 4.832574 4.623358 5.652463 6.204580 6.785203 6.046395 6.662621 7.392650 2.637112 2.435982 0.000000 2.393179 2.642325 3.299483 4.054804 4.440866 5.036183 5.416465 2.139604 1.104204 2.801110 3.947921 4.595765 4.141238 4.239977 5.133704 6.006366 4.885276 5.942983 6.280649 3.083849 2.538611 1.801077 0.000000 3.451377 2.967137 2.945331 4.365311 4.362158 5.434437 5.449473 2.208636 1.104139 2.276659 3.163300 4.510984 4.756750 4.535906 4.773201 6.393228 5.611551 5.683629 6.411061 2.525002 3.105185 1.784500 1.802927 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9518171 1.1791640 1.0468941</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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 3570 NPrTT= 17625 LenC2= 3503 LenP2D= 12677.</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= 120 RedAO= T EigKep= 2.42D-03 NBF= 120</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24.</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">-404.784427534604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.860440586809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076013052206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.975499846613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115059259803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.219509645038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.755990201574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.036625063711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.817115418673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.093642064948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057017001237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096764866362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003122801415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096876958912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112092549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096880319766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003360854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096880753333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000433567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096897817888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017064555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096897881750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096897908016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096897943510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096897944449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096897944485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.096897944484</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">-405.096897944</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.035818086088e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.977467549831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.519356730155e+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=27429719.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63478 IEndB=       63478 NGot=  4160749568 MDV=  4134328661</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4134328661 LenY=  4134313820</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=   7260 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">3.08982758e-01 -1.61580821e-01 1.62636584e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002879936 0.002526388 -0.045891382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004320283 -0.001370990 0.004828405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006971070 -0.011615574 0.003314189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004874418 0.006467744 0.005586388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389729 0.002325775 -0.002019733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385200 -0.000093125 -0.003631581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005519683 -0.001315448 0.001078743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006931871 0.001811983 0.005065153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015004604 -0.005416318 0.005124736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005532505 0.000777005 -0.000999931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001335129 -0.004228244 0.009144459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002948357 0.002539892 0.009753108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003532978 0.002379851 -0.001977666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004176826 0.000823269 -0.005482232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000829333 -0.007280411 0.002946924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002170087 0.006738316 0.003505655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003775181 0.001323915 -0.005433634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001754959 -0.000696367 0.008813488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006530267 -0.001081716 -0.001925452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003187948 0.000710730 0.010088620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763342 0.003896156 -0.001897006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006326411 0.002479428 0.002377446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006024949 0.004584705 -0.005145856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430248 -0.006286964 0.002777159</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045891382</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007270004</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106403767167</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106423595829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019828663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106423374755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000221074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106423757764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106423781169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106423784753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106423784939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106423784958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-405.106423785</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.029825104938e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.962051797308e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.446675036386e+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=27428403.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63478 IEndB=       63478 NGot=  4160749568 MDV=  4134328661</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4134328661 LenY=  4134313820</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=   7260 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="120">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="120">-18.671353 -14.108504 -9.932543 -9.930293 -9.929016 -9.894149 -9.891594 -9.891366 -9.882296 -0.931434 -0.747785 -0.720726 -0.691988 -0.670358 -0.591228 -0.569186 -0.536269 -0.492679 -0.456588 -0.432614 -0.412323 -0.408047 -0.385087 -0.381780 -0.371091 -0.348707 -0.332629 -0.329695 -0.314315 -0.310280 -0.300569 -0.281710 -0.279289 -0.278590 -0.138185 -0.137409 0.053575 0.075236 0.086195 0.092079 0.093411 0.103996 0.109109 0.118722 0.124177 0.141636 0.152285 0.154876 0.160304 0.167204 0.178101 0.188526 0.197232 0.198827 0.201705 0.207525 0.213375 0.224694 0.229965 0.240484 0.267681 0.278679 0.293013 0.302801 0.305805 0.318584 0.330583 0.336139 0.353473 0.363291 0.389430 0.404766 0.414351 0.426947 0.454727 0.475583 0.484342 0.488872 0.539018 0.554352 0.640754 0.651377 0.723111 0.797023 0.812500 0.836423 0.847719 0.869082 0.908852 0.929831 0.945553 0.979230 1.001030 1.004490 1.041628 1.051067 1.073544 1.104845 1.119179 1.141730 1.152144 1.168762 1.178927 1.205009 1.221864 1.249293 1.312899 1.397162 1.439745 1.572732 1.662831 22.467281 22.549897 22.574939 22.607683 22.644957 22.668759 22.674179 31.462312 41.568783</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="120">29.121965 22.050761 15.957501 15.956901 15.956926 15.958598 15.957328 15.957361 15.956489 2.027700 1.881859 1.664529 1.435411 1.561281 1.462186 1.434649 1.500055 1.379841 1.159268 1.206424 0.991886 1.209042 1.183876 1.122108 1.168521 1.195381 1.299457 1.398156 1.348358 1.134971 1.372044 1.386348 1.308771 1.265728 2.265873 2.253698 1.716808 1.775967 1.335276 1.303284 1.655628 1.481333 1.320705 1.138045 1.235004 1.372518 1.058159 1.374388 1.229272 1.254970 1.312070 1.233973 1.193973 1.190644 1.367696 1.367818 1.575109 1.174375 1.377200 1.316122 1.307705 1.338492 1.511056 1.578574 1.451331 1.932409 1.384659 1.823302 1.797441 1.526678 1.816687 1.740515 2.198748 2.000447 2.041638 2.141210 2.351219 2.218309 1.885024 2.091537 1.610454 2.373512 2.284442 2.580885 2.357715 2.691827 2.932800 2.737925 2.862939 2.874487 3.021936 3.037868 3.095539 3.104243 3.055699 2.592393 2.653763 2.576871 2.612595 2.589516 2.654932 2.754406 2.684651 2.728010 2.780079 2.702598 2.716615 2.802381 2.831029 4.366573 5.090345 57.406855 57.413570 57.412925 57.398328 57.384255 57.388613 57.370296 80.068726 105.848626</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.029825104938D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT541.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T09:46:12.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.465235 0.069703 -0.358706 -0.355750 -0.406174 -0.402584 -0.405620 -0.284347 -0.733418 0.258044 0.188938 0.185591 0.251652 0.245665 0.199428 0.199737 0.248307 0.186602 0.224006 0.191326 0.246600 0.215290 0.284444 0.216499</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.89415 -9.89159 -9.89137 -9.88230 -0.93143 -0.74779 -0.72073 -0.69199 -0.67036 -0.59123 -0.56919 -0.53627 -0.49268 -0.45659 -0.43261 -0.41232 -0.40805 -0.38509 -0.38178 -0.37109 -0.34871 -0.33263 -0.32970 -0.31431 -0.31028 -0.30057 -0.28171 -0.27929 -0.27859 -0.13818 -0.13741</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">0.05357 0.07524 0.08620 0.09208 0.09341 0.10400 0.10911 0.11872 0.12418 0.14164 0.15228 0.15488 0.16030 0.16720 0.17810 0.18853 0.19723 0.19883 0.20171 0.20752 0.21337 0.22469 0.22997 0.24048 0.26768 0.27868 0.29301 0.30280 0.30580 0.31858 0.33058 0.33614 0.35347 0.36329 0.38943 0.40477 0.41435 0.42695 0.45473 0.47558 0.48434 0.48887 0.53902 0.55435 0.64075 0.65138 0.72311 0.79702 0.81250 0.83642 0.84772 0.86908 0.90885 0.92983 0.94555 0.97923 1.00103 1.00449 1.04163 1.05107 1.07354 1.10485 1.11918 1.14173 1.15214 1.16876 1.17893 1.20501 1.22186 1.24929 1.31290 1.39716 1.43974 1.57273 1.66283 22.46728 22.54990 22.57494 22.60768 22.64496 22.66876 22.67418 31.46231 41.56878</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="120">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="120">-18.67135 -14.10850 -9.93254 -9.93029 -9.92902 -9.89415 -9.89159 -9.89137 -9.88230 -0.93143 -0.74779 -0.72073 -0.69199 -0.67036 -0.59123 -0.56919 -0.53627 -0.49268 -0.45659 -0.43261 -0.41232 -0.40805 -0.38509 -0.38178 -0.37109 -0.34871 -0.33263 -0.32970 -0.31431 -0.31028 -0.30057 -0.28171 -0.27929 -0.27859 -0.13818 -0.13741 0.05357 0.07524 0.08620 0.09208 0.09341 0.10400 0.10911 0.11872 0.12418 0.14164 0.15228 0.15488 0.16030 0.16720 0.17810 0.18853 0.19723 0.19883 0.20171 0.20752 0.21337 0.22469 0.22997 0.24048 0.26768 0.27868 0.29301 0.30280 0.30580 0.31858 0.33058 0.33614 0.35347 0.36329 0.38943 0.40477 0.41435 0.42695 0.45473 0.47558 0.48434 0.48887 0.53902 0.55435 0.64075 0.65138 0.72311 0.79702 0.81250 0.83642 0.84772 0.86908 0.90885 0.92983 0.94555 0.97923 1.00103 1.00449 1.04163 1.05107 1.07354 1.10485 1.11918 1.14173 1.15214 1.16876 1.17893 1.20501 1.22186 1.24929 1.31290 1.39716 1.43974 1.57273 1.66283 22.46728 22.54990 22.57494 22.60768 22.64496 22.66876 22.67418 31.46231 41.56878</array>
                        <matrix cols="120"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="120">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="120">1.13278 0.85905 0.96781 0.98831 1.28264 1.28883 0.70289 0.52462 0.53081 0.18461 1.15964 0.83064 0.84925 0.76137 0.98361 0.98574 0.94927 0.18261 0.16229 0.09903 1.17440 0.81408 0.73914 0.61414 0.91415 0.78123 0.91341 0.10053 0.10810 0.18930 1.17442 0.81405 0.74028 0.60739 0.85437 0.84034 0.90960 0.06868 0.15023 0.18815 1.17426 0.81424 0.72294 0.63199 0.84219 0.89360 0.93342 0.04717 0.14238 0.19544 1.17426 0.81424 0.72282 0.63233 0.85466 0.87982 0.93499 0.08166 0.10767 0.19895 1.17430 0.81429 0.72362 0.62034 0.89432 0.85477 0.90525 0.16687 0.05947 0.17653 1.17443 0.81408 0.74275 0.59248 0.76803 0.93389 0.89869 0.04315 0.15087 0.15075 1.17421 0.81436 0.72291 0.69407 0.88223 0.89268 0.94676 0.17271 0.17377 0.23446 0.51471 0.23756 0.51385 0.29626 0.51360 0.29476 0.51335 0.24427 0.50546 0.24623 0.51259 0.29256 0.51261 0.29284 0.50581 0.24353 0.51349 0.30560 0.51490 0.26690 0.51422 0.28983 0.51335 0.25264 0.50840 0.27924 0.49822 0.22426 0.51264 0.27854</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.462325 0.036558 -0.348473 -0.347502 -0.397626 -0.401399 -0.389754 -0.269119 -0.708145 0.247737 0.189889 0.191642 0.242375 0.248314 0.194852 0.194547 0.250665 0.180903 0.218199 0.195951 0.234011 0.212362 0.277519 0.208820</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">2.14129386e-01 -7.30374006e-02 1.63000568e+00</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">0.5443 -0.1856 4.1431</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1828</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.4911 -53.8966 -61.8551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0764 -3.1196 1.2698</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9232 2.5177 -5.4408 -0.0764 -3.1196 1.2698</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.0212 6.6125 2.2026 0.2715 4.0296 -2.3192 5.1355 -0.0388 -1.5255 -0.6981</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1095.2350 -378.5852 -219.2893 -12.0512 -1.9409 -4.7637 -4.5599 0.3425 -0.4071 -248.4872 -226.8618 -105.5523 1.5955 1.8327 0.1763</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">-405.1064238</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.153E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.357E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.173295,1.8718365,-4.0451315,-0.0568005,-2.3193356,0.9440971</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H15N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2141294 -0.0730374 1.6300057</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.60728247"
                        y3="0.24100793"
                        z3="-1.44197401">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000103315 0.000008105 0.000293963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000047302 0.000163782 -0.000335826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000080939 -0.000041952 0.000006106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000043901 -0.000129694 -0.000038791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000066536 0.000029572 0.000084813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000120160 -0.000059717 0.000043079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000045090 0.000012099 -0.000071292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000041189 -0.000007349 -0.000030797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000115297 -0.000019015 0.000080708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000023765 0.000006905 -0.000024899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014443 -0.000024120 0.000022448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002518 0.000021535 0.000038712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000046838 0.000032677 -0.000010034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013371 -0.000018741 -0.000067037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017651 -0.000020225 -0.000043385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011330 0.000043303 -0.000006133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000063206 0.000041570 -0.000061933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000025489 -0.000004258 0.000049272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017845 0.000023121 0.000002175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000026657 -0.000048214 0.000035852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000054177 0.000029063 0.000061633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000047306 0.000008107 -0.000060777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000027002 0.000006346 -0.000038510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000025380 -0.000052901 0.000070650</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.51748188"
                        y3="0.19231226"
                        z3="-0.01901273"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.01329369"
                        y3="-1.18575058"
                        z3="0.4352623"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.45709768"
                        y3="1.28111753"
                        z3="0.47967714"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.40054925"
                        y3="-1.4333324"
                        z3="-0.17274299"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.84933672"
                        y3="1.0582777"
                        z3="-0.12397468"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.40583127"
                        y3="-0.33627749"
                        z3="0.24657343"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.90546874"
                        y3="0.46814823"
                        z3="0.60866871"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.97894882"
                        y3="-0.46478927"
                        z3="0.04493747"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.71499832"
                        y3="-1.92350943"
                        z3="0.06592426"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.0388703"
                        y3="-1.20516215"
                        z3="1.54389206"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.48044038"
                        y3="1.2527701"
                        z3="1.58848453"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.02461346"
                        y3="2.23631846"
                        z3="0.13987358"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.27923919"
                        y3="-1.4313804"
                        z3="-1.27112986"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.75151244"
                        y3="-2.43598144"
                        z3="0.13754556"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.5235095"
                        y3="1.86207027"
                        z3="0.22824206"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.74839613"
                        y3="1.14363985"
                        z3="-1.22079863"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.5888723"
                        y3="-0.39097953"
                        z3="1.34080052"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.37911394"
                        y3="-0.50208862"
                        z3="-0.25160855"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.81437181"
                        y3="0.40155309"
                        z3="1.71116064"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.12637516"
                        y3="1.51100627"
                        z3="0.32438243"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.98133297"
                        y3="-0.067428"
                        z3="0.2833313"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.85041123"
                        y3="-0.49592402"
                        z3="-1.05131737"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.91630485"
                        y3="-1.48931836"
                        z3="0.45180284"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">114.081</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15NO/c1-2-8(9)6-4-3-5-7-8/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:8.4,9.1/rA:24O1N4CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078529</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H15NO)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="O"
                        id="a1"
                        x3="-0.60728"
                        y3="0.24101"
                        z3="-1.44197"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.51748"
                        y3="0.19231"
                        z3="-0.01901"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.01329"
                        y3="-1.18575"
                        z3="0.43526"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4571"
                        y3="1.28112"
                        z3="0.47968"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.40055"
                        y3="-1.43333"
                        z3="-0.17274"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.84934"
                        y3="1.05828"
                        z3="-0.12398"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.40583"
                        y3="-0.33628"
                        z3="0.24657"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.90547"
                        y3="0.46815"
                        z3="0.60867"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.97895"
                        y3="-0.46479"
                        z3="0.04494"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.7150"
                        y3="-1.92351"
                        z3="0.06592"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.03887"
                        y3="-1.20516"
                        z3="1.54389"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.48044"
                        y3="1.25277"
                        z3="1.58849"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.02461"
                        y3="2.23632"
                        z3="0.13987"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.27924"
                        y3="-1.43138"
                        z3="-1.27113"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.75151"
                        y3="-2.43598"
                        z3="0.13755"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.52351"
                        y3="1.86207"
                        z3="0.22824"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7484"
                        y3="1.14364"
                        z3="-1.2208"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.58887"
                        y3="-0.39098"
                        z3="1.3408"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.37911"
                        y3="-0.50209"
                        z3="-0.25161"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.81437"
                        y3="0.40155"
                        z3="1.71116"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.12637"
                        y3="1.51101"
                        z3="0.32438"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.98133"
                        y3="-0.06743"
                        z3="0.28333"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.85041"
                        y3="-0.49592"
                        z3="-1.05132"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.91631"
                        y3="-1.48932"
                        z3="0.4518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <formula concise="C 7 H 15 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">114.081</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/C7H15NO/c1-2-8(9)6-4-3-5-7-8/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:8.4,9.1/rA:24O1N4CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/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-22476.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=000078529-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078529</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000386 0.000083 0.013016 0.003393</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.904902e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">509.2953569715</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">120</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="O"
                                 id="a1"
                                 x3="-0.607282"
                                 y3="0.241008"
                                 z3="-1.441974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.517482"
                                 y3="0.192312"
                                 z3="-0.019013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.013294"
                                 y3="-1.185751"
                                 z3="0.435262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.457098"
                                 y3="1.281118"
                                 z3="0.479677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.400549"
                                 y3="-1.433332"
                                 z3="-0.172743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.849337"
                                 y3="1.058278"
                                 z3="-0.123975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.405831"
                                 y3="-0.336277"
                                 z3="0.246573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.905469"
                                 y3="0.468148"
                                 z3="0.608669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.978949"
                                 y3="-0.464789"
                                 z3="0.044937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.714998"
                                 y3="-1.923509"
                                 z3="0.065924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.03887"
                                 y3="-1.205162"
                                 z3="1.543892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.48044"
                                 y3="1.25277"
                                 z3="1.588485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.024613"
                                 y3="2.236318"
                                 z3="0.139874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.279239"
                                 y3="-1.43138"
                                 z3="-1.27113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.751512"
                                 y3="-2.435981"
                                 z3="0.137546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.52351"
                                 y3="1.86207"
                                 z3="0.228242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.748396"
                                 y3="1.14364"
                                 z3="-1.220799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.588872"
                                 y3="-0.39098"
                                 z3="1.340801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.379114"
                                 y3="-0.502089"
                                 z3="-0.251609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.814372"
                                 y3="0.401553"
                                 z3="1.711161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.126375"
                                 y3="1.511006"
                                 z3="0.324382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.981333"
                                 y3="-0.067428"
                                 z3="0.283331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.850411"
                                 y3="-0.495924"
                                 z3="-1.051317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.916305"
                                 y3="-1.489318"
                                 z3="0.451803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">114.081</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO/c1-2-8(9)6-4-3-5-7-8/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:8.4,9.1/rA:24O1N4CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.426623 0.000000 2.438190 1.545039 0.000000 2.430530 1.544020 2.506866 0.000000 2.906157 2.518967 1.534745 2.946861 0.000000 2.905173 2.522448 2.952874 1.533748 2.532175 0.000000 3.501899 2.982566 2.545868 2.543200 1.545945 1.546536 0.000000 2.437626 1.548089 2.539115 2.501856 3.893069 3.870864 4.400627 0.000000 2.886842 2.548468 3.102524 3.878609 4.490597 5.065630 5.390086 1.529877 0.000000 2.640169 2.126717 1.100503 3.437242 2.184668 3.937376 3.505925 2.726136 2.693284 0.000000 3.379988 2.169132 1.109095 2.736614 2.202968 3.344059 2.835578 2.730396 3.449964 1.807963 0.000000 3.374979 2.168979 2.737615 1.109416 3.341208 2.200960 2.834242 2.695966 4.159317 3.719679 2.497679 0.000000 2.623508 2.120630 3.434813 1.102232 3.931572 2.187924 3.507111 2.659212 4.040591 4.225713 3.716888 1.809314 0.000000 2.526862 2.726239 2.138860 3.331499 1.105067 2.799888 2.184464 4.157429 4.560537 2.450895 3.084484 4.002517 4.125170 0.000000 3.901931 3.475740 2.161738 3.950872 1.106688 3.505397 2.201994 4.693552 5.125567 2.520204 2.534929 4.162659 4.981221 1.793497 0.000000 3.901195 3.478054 3.953891 2.161200 3.504498 1.106638 2.201571 4.658712 5.977033 4.984465 4.160803 2.528961 2.528311 3.826636 4.367774 0.000000 2.532367 2.735602 3.343528 2.139619 2.803605 1.104762 2.185304 4.141735 5.151400 4.139006 4.010345 3.084104 2.452917 2.617894 3.828681 1.793506 0.000000 4.284699 3.440750 2.843460 2.842869 2.188475 2.189253 1.110780 4.633921 5.717110 3.858693 2.684520 2.684911 3.862686 3.101573 2.516153 2.513622 3.102137 0.000000 4.226170 3.964815 3.502560 3.500398 2.188185 2.188893 1.105875 5.441347 6.365084 4.345459 3.856860 3.855877 4.347966 2.512465 2.557434 2.559602 2.511373 1.781179 0.000000 3.380104 2.172374 2.736387 2.729425 4.153506 4.149913 4.527640 1.108252 2.209772 3.053087 2.458458 2.450670 3.035979 4.671631 4.821140 4.811380 4.673371 4.489302 5.625063 0.000000 2.653404 2.108414 3.444267 2.598326 4.621196 4.026447 4.894834 1.103255 2.169963 3.722187 3.681448 2.908630 2.277470 4.775092 5.536391 4.664110 4.187648 5.184999 5.890223 1.803161 0.000000 3.802109 3.486709 4.150997 4.642930 5.571207 5.952296 6.392925 2.168386 1.104310 3.763143 4.364113 4.832574 4.623357 5.652462 6.204580 6.785203 6.046395 6.662621 7.392650 2.637112 2.435982 0.000000 2.393180 2.642324 3.299482 4.054804 4.440866 5.036183 5.416464 2.139604 1.104203 2.801110 3.947920 4.595765 4.141237 4.239977 5.133704 6.006366 4.885276 5.942983 6.280649 3.083849 2.538611 1.801077 0.000000 3.451377 2.967136 2.945331 4.365311 4.362158 5.434437 5.449473 2.208635 1.104139 2.276659 3.163299 4.510983 4.756749 4.535906 4.773201 6.393228 5.611551 5.683629 6.411062 2.525001 3.105184 1.784500 1.802926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H15NO</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="O"
                                 id="a1"
                                 x3="-0.571832"
                                 y3="-0.228014"
                                 z3="1.474118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.49283"
                                 y3="-0.221931"
                                 z3="0.049697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.023042"
                                 y3="1.145948"
                                 z3="-0.450232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.48718"
                                 y3="-1.317426"
                                 z3="-0.423024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.412572"
                                 y3="1.423236"
                                 z3="0.13948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.88187"
                                 y3="-1.064959"
                                 z3="0.163051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.423931"
                                 y3="0.322163"
                                 z3="-0.253888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.882999"
                                 y3="-0.528065"
                                 z3="-0.558818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.960122"
                                 y3="0.412812"
                                 z3="-0.015604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.708696"
                                 y3="1.888641"
                                 z3="-0.097992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.040363"
                                 y3="1.131806"
                                 z3="-1.559101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.502192"
                                 y3="-1.322659"
                                 z3="-1.532326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.065212"
                                 y3="-2.265335"
                                 z3="-0.051101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.299302"
                                 y3="1.453735"
                                 z3="1.238304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.752841"
                                 y3="2.418804"
                                 z3="-0.20377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.560171"
                                 y3="-1.873573"
                                 z3="-0.169661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.789655"
                                 y3="-1.117709"
                                 z3="1.262693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.598517"
                                 y3="0.345019"
                                 z3="-1.350623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.399399"
                                 y3="0.511002"
                                 z3="0.231665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.800512"
                                 y3="-0.494325"
                                 z3="-1.66348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.093072"
                                 y3="-1.563553"
                                 z3="-0.241317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.960852"
                                 y3="0.000211"
                                 z3="-0.23424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.823853"
                                 y3="0.478355"
                                 z3="1.078197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.909043"
                                 y3="1.424956"
                                 z3="-0.453872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 15 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">114.081</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H15NO/c1-2-8(9)6-4-3-5-7-8/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:8.4,9.1/rA:24O1N4CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9518171 1.1791640 1.0468941</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= 3570 NPrTT= 17625 LenC2= 3503 LenP2D= 12677.</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= 120 RedAO= T EigKep= 2.42D-03 NBF= 120</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120</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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24.</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">-404.800227596119</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.853263532339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053035936220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.953135155956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099871623617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-404.325624769588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.627510386369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.069679285449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.744054515862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.105678528679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035999243229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106271229240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000592700561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106286915358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015686118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106288156921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001241563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106417023666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128866745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106416945237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106417148080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106417165855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106417166981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106417167045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-405.106417167040</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">-405.106417167</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">4.029825543058e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.962051841917e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.446675134728e+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=27428607.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       63682 IEndB=       63682 NGot=  4160749568 MDV=  4134328457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4134328457 LenY=  4134313616</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=   7260 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 4160749204 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=27432478.</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= 7260 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 4.03D-15 1.33D-09 XBig12= 9.10D+01 2.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 2.63D+01 9.96D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 3.53D-02 2.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 1.18D-05 4.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 3.65D-10 1.64D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 1.02D-14 8.90D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 320 with 75 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 85.96 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">98.783 -0.487 81.412 0.556 0.258 77.696</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">136.142 -0.109 128.023 -0.856 -0.845 152.237</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">PT500.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T09:47:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-18.67135 -14.10850 -9.93255 -9.93029 -9.92902 -9.89414 -9.89159 -9.89137 -9.88230 -0.93143 -0.74778 -0.72073 -0.69199 -0.67036 -0.59123 -0.56919 -0.53627 -0.49268 -0.45659 -0.43262 -0.41232 -0.40805 -0.38509 -0.38178 -0.37109 -0.34871 -0.33263 -0.32969 -0.31432 -0.31028 -0.30057 -0.28171 -0.27929 -0.27859 -0.13818 -0.13741</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">0.05357 0.07524 0.08620 0.09208 0.09341 0.10399 0.10911 0.11872 0.12418 0.14164 0.15228 0.15488 0.16030 0.16720 0.17810 0.18852 0.19723 0.19883 0.20170 0.20752 0.21337 0.22469 0.22997 0.24048 0.26768 0.27867 0.29301 0.30280 0.30580 0.31858 0.33059 0.33614 0.35347 0.36330 0.38943 0.40477 0.41435 0.42694 0.45473 0.47558 0.48434 0.48887 0.53902 0.55435 0.64075 0.65137 0.72312 0.79703 0.81250 0.83643 0.84772 0.86908 0.90886 0.92983 0.94555 0.97923 1.00103 1.00448 1.04164 1.05107 1.07354 1.10485 1.11918 1.14173 1.15215 1.16877 1.17893 1.20501 1.22186 1.24929 1.31289 1.39716 1.43974 1.57273 1.66284 22.46728 22.54990 22.57494 22.60768 22.64496 22.66876 22.67418 31.46231 41.56879</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.462337 0.036615 -0.348504 -0.347521 -0.397707 -0.401469 -0.389584 -0.269198 -0.708127 0.247744 0.189892 0.191650 0.242388 0.248330 0.194873 0.194548 0.250668 0.180861 0.218175 0.195974 0.234024 0.212365 0.277520 0.208821</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.462337 0.036615 0.089131 0.086517 0.045496 0.043747 0.009452 0.160800 -0.009420</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">2.01583778e-01 2.51013192e-02 -1.63306825e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.87827251e+01 -4.86923995e-01 8.14123817e+01 5.56383512e-01 2.58168656e-01 7.76962406e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-41.0952 -15.9460 -0.0004 -0.0002 -0.0002 5.9427 105.0729 135.6786 209.5121</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">104.8484 135.6767 209.4908 210.2072 232.6070 307.7507 326.9295 352.7714 410.0096 420.7152 468.5115 486.6992 543.9650 652.5740 751.1441 788.0715 836.6807 844.9794 873.1015 887.1388 891.1928 924.0115 992.3081 1005.6699 1037.4073 1048.5520 1086.7690 1099.8615 1122.1011 1153.0531 1160.8557 1201.5333 1242.2408 1264.5301 1272.7282 1299.8555 1319.2718 1333.0054 1346.9217 1350.0444 1356.7595 1363.6383 1383.2615 1434.8755 1438.5746 1446.9248 1451.5976 1457.8441 1471.5006 1474.6066 1493.2739 2961.9686 2973.0106 2979.7441 2988.3744 2993.7289 3001.0296 3002.4341 3040.1635 3066.1515 3069.7146 3072.3323 3087.4759 3092.6587 3100.5356 3105.7858</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">2.3086 2.3375 2.6644 1.8988 1.2082 2.3190 2.8199 2.7598 2.1780 3.0635 3.1131 2.2361 2.2270 3.2513 1.6891 1.3419 3.0413 2.5591 2.3425 1.9310 2.2522 1.7628 1.6137 1.7363 2.7446 1.9129 2.1114 1.7666 1.4871 1.9405 1.5596 1.6475 1.2215 1.1988 1.2472 1.2826 1.2573 1.3441 1.3982 1.3868 1.4149 1.2494 1.3268 1.0851 1.0910 1.0882 1.0875 1.0942 1.0889 1.0582 1.0521 1.0653 1.0641 1.0632 1.0412 1.0574 1.0618 1.0632 1.0953 1.1009 1.0997 1.1001 1.0993 1.0988 1.1016 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0150 0.0254 0.0689 0.0494 0.0385 0.1294 0.1776 0.2024 0.2157 0.3195 0.4026 0.3121 0.3883 0.8158 0.5615 0.4910 1.2544 1.0765 1.0521 0.8954 1.0539 0.8868 0.9362 1.0346 1.7403 1.2392 1.4692 1.2591 1.1032 1.5200 1.2383 1.4014 1.1106 1.1294 1.1903 1.2768 1.2893 1.4072 1.4946 1.4893 1.5345 1.3688 1.4958 1.3163 1.3303 1.3424 1.3501 1.3701 1.3892 1.3558 1.3822 5.5066 5.5415 5.5621 5.4785 5.5837 5.6344 5.6470 5.9644 6.0979 6.1054 6.1180 6.1743 6.1918 6.2396 6.2359</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.8756 4.2418 5.8204 6.4190 2.4318 8.9442 4.9746 11.4972 3.0848 4.8591 4.0351 4.9436 0.7784 1.0575 0.7780 4.5763 7.4259 15.2550 7.4643 3.0772 7.9892 12.0263 11.6092 2.9299 4.2335 1.7590 3.2250 1.3600 1.1331 0.3885 0.0520 0.4456 7.0163 5.5644 2.2997 4.1060 2.2261 0.4259 1.3894 4.4845 6.0483 20.9427 24.8465 5.5673 7.0782 10.9187 24.1767 3.7503 13.0975 8.6265 12.1813 41.4019 5.9757 15.3555 38.0521 82.5106 53.3611 29.8935 49.3952 11.8883 4.8689 27.8154 4.8703 41.1434 28.5348 17.2385</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000036798 0.000024713 -0.000034587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000016778 0.000041091 -0.000045110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000105310 -0.000018538 0.000089823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000035924 0.000021706 -0.000018014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000025557 0.000010327 -0.000004507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000033087 0.000017999 0.000065520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000072080 0.000055980 -0.000003174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000014305 -0.000028136 -0.000042664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000037897 -0.000032311 -0.000049860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000007513 0.000044616 -0.000008004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000063550 0.000036698 -0.000063816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000024344 0.000014598 0.000037657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000007739 0.000031239 -0.000005044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000056628 -0.000034365 0.000049999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000012694 0.000024432 0.000069448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000048752 0.000006225 -0.000060599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000026926 0.000007815 -0.000050900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000004808 -0.000076520 0.000061427</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.517482"
                        y3="0.192312"
                        z3="-0.019013"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.013294"
                        y3="-1.185751"
                        z3="0.435262"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.457098"
                        y3="1.281118"
                        z3="0.479677"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.400549"
                        y3="-1.433332"
                        z3="-0.172743"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.849337"
                        y3="1.058278"
                        z3="-0.123975"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.405831"
                        y3="-0.336277"
                        z3="0.246573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.905469"
                        y3="0.468148"
                        z3="0.608669"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.978949"
                        y3="-0.464789"
                        z3="0.044937"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.714998"
                        y3="-1.923509"
                        z3="0.065924"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.03887"
                        y3="-1.205162"
                        z3="1.543892"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.48044"
                        y3="1.25277"
                        z3="1.588485"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.024613"
                        y3="2.236318"
                        z3="0.139874"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.279239"
                        y3="-1.43138"
                        z3="-1.27113"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.751512"
                        y3="-2.435981"
                        z3="0.137546"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.52351"
                        y3="1.86207"
                        z3="0.228242"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.748396"
                        y3="1.14364"
                        z3="-1.220799"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.588872"
                        y3="-0.39098"
                        z3="1.340801"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.379114"
                        y3="-0.502089"
                        z3="-0.251609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.814372"
                        y3="0.401553"
                        z3="1.711161"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.126375"
                        y3="1.511006"
                        z3="0.324382"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.981333"
                        y3="-0.067428"
                        z3="0.283331"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.850411"
                        y3="-0.495924"
                        z3="-1.051317"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.916305"
                        y3="-1.489318"
                        z3="0.451803"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">114.081</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H15NO/c1-2-8(9)6-4-3-5-7-8/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,7,5,6,3,4,2,1/E:(4,5)(6,7)/CRV:8.4,9.1/rA:24O1N4CCCCCCCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s5s6;s2;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
