<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-3.03446"
                        y3="0.60896"
                        z3="0.44315"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3733"
                        y3="-1.32362"
                        z3="-0.52648"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.69036"
                        y3="0.11219"
                        z3="-0.08357"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.35518"
                        y3="-0.30954"
                        z3="-0.61092"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.10712"
                        y3="1.43527"
                        z3="-0.65896"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.73634"
                        y3="-0.9402"
                        z3="-0.30776"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.72379"
                        y3="0.29688"
                        z3="0.30462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.17016"
                        y3="2.07879"
                        z3="0.23256"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.4968"
                        y3="-2.12751"
                        z3="0.62538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0726"
                        y3="-0.27909"
                        z3="0.00168"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.42082"
                        y3="0.21063"
                        z3="0.28193"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.26479"
                        y3="-1.42145"
                        z3="-0.58771"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.17692"
                        y3="-0.00939"
                        z3="-1.6650"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.4813"
                        y3="1.35188"
                        z3="-1.70233"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.21491"
                        y3="2.09952"
                        z3="-0.69488"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.78094"
                        y3="-1.28408"
                        z3="-1.3637"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.72913"
                        y3="-0.49074"
                        z3="-0.07682"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.73864"
                        y3="1.40496"
                        z3="0.2331"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46401"
                        y3="0.09478"
                        z3="1.3713"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.84387"
                        y3="2.09319"
                        z3="1.28177"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.11839"
                        y3="1.5300"
                        z3="0.20346"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.36857"
                        y3="3.11073"
                        z3="-0.07357"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.39502"
                        y3="-1.79271"
                        z3="1.66665"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.57726"
                        y3="-2.67001"
                        z3="0.37448"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3282"
                        y3="-2.83792"
                        z3="0.57929"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.9643"
                        y3="1.14312"
                        z3="0.46478"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.65627"
                        y3="-0.55317"
                        z3="1.02892"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.59118"
                        y3="-0.1721"
                        z3="-0.73007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
               </bondArray>
               <formula concise="C8H17NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,5,6,7,4,10,3,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:28OO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4083.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=000219165.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219165</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">10 11 10 4 5 6 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3816 1.4514 1.2085 1.4962 1.5018 1.5006 1.5395 1.1158 1.1104 1.5294 1.1116 1.1129 1.529 1.1114 1.114 1.4976 1.1105 1.1163 1.0989 1.096 1.0945 1.0985 1.0967 1.0945 1.0947 1.094 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">10 4 4 5 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 4 4 4 10 10 18 5 5 5 20 20 21 6 6 6 23 23 24 1 1 2 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">11 5 6 6 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 7 7 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.9427 111.1576 111.8191 111.5417 107.7453 110.2328 113.6817 108.8669 110.2152 106.0281 109.8931 112.7651 108.4047 110.1668 108.9605 106.5197 110.1333 112.7622 107.8946 110.2341 109.0505 106.6203 111.0653 111.3535 109.5026 111.0193 109.4668 104.1992 110.8367 112.0369 111.0807 106.7869 107.9706 107.929 110.876 112.0769 111.0579 106.8532 107.9448 107.8293 121.4669 108.3726 130.1603 102.8198 108.7439 110.3097 111.9517 112.0094 110.6987</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 11 10 10 10 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">2 7 26 27 28 7 12 13 7 12 13 8 14 15 8 14 15 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">1.9018 -177.9408 -166.7316 74.4476 -47.1253 -87.7618 153.5657 34.6856 146.8546 28.1821 -90.6981 159.5206 -77.1496 40.5365 -74.9408 48.3889 166.075 -71.851 51.7428 169.2224 162.9776 -73.4287 44.0509 -169.4909 66.2256 -48.4748 -49.9473 -174.2308 71.0689 65.951 -58.3325 -173.0328 -50.6079 68.5644 -170.6416 -175.4478 -56.2755 64.5185 68.0346 -172.7931 -51.9991 -51.7919 67.5176 -171.8043 -176.8443 -57.5348 63.1433 66.4257 -174.2649 -53.5867 -157.4463 22.7293 -32.9735 147.2022 81.5164 -98.3079</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4700 LenP2D= 15868.</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= 144 RedAO= T EigKep= 3.96D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 12 out of a maximum of 142</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="78">0.00109 0.00161 0.00248 0.00381 0.00395 0.00487 0.00528 0.00795 0.01846 0.01937 0.03690 0.04226 0.04412 0.04473 0.04777 0.05171 0.05408 0.05416 0.05485 0.05506 0.05553 0.05648 0.05657 0.09076 0.09254 0.09419 0.09483 0.10169 0.10540 0.12627 0.12831 0.12906 0.13179 0.14903 0.15898 0.15972 0.16003 0.16029 0.16034 0.16074 0.16106 0.16329 0.19212 0.19644 0.20806 0.22651 0.24038 0.24767 0.25192 0.26154 0.27337 0.29082 0.29647 0.29684 0.31158 0.31983 0.32132 0.32272 0.32321 0.32343 0.32470 0.32622 0.32816 0.33479 0.33510 0.33829 0.33952 0.34000 0.34216 0.34240 0.34296 0.34307 0.34366 0.34756 0.35460 0.41297 0.49119 0.90948</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.19618794D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00178731 0.00000180 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000145 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">2.64668 2.80367 2.36812 2.80522 2.81550 2.81455 2.91737 2.08424 2.11299 2.91158 2.11683 2.08977 2.91138 2.11631 2.08817 2.86779 2.08556 2.09314 2.08593 2.08804 2.09037 2.08608 2.08807 2.09030 2.07670 2.08457 2.08444 2.01734 1.96257 1.96427 1.96468 1.94590 1.90477 1.95589 1.88460 1.91466 1.85440 1.97338 1.94096 1.88277 1.91709 1.89126 1.85345 1.97117 1.94254 1.87898 1.91670 1.89282 1.85701 1.95927 1.96356 1.88799 1.90122 1.89191 1.85570 1.92162 1.95480 1.92744 1.88268 1.89844 1.87715 1.92045 1.95496 1.92700 1.88474 1.89846 1.87659 2.13948 1.93381 2.20975 1.82889 1.92583 1.92428 1.94063 1.94064 1.90297 0.02586 -3.09864 3.12682 1.03637 -1.06671 -1.38988 2.81298 0.76393 2.65236 0.57203 -1.47702 2.70854 -1.40830 0.61752 -1.33391 0.83243 2.85825 -1.31621 0.84916 2.87790 2.72714 -1.39068 0.63807 -3.02309 1.10811 -0.93642 -0.93082 -3.08280 1.15586 1.08302 -1.06897 -3.11349 -1.01776 1.07697 -3.11452 3.08607 -1.10238 0.98932 1.06838 -3.12007 -1.02838 -1.01377 1.08287 -3.10953 3.08993 -1.09662 0.99417 1.06732 -3.11923 -1.02844 -2.72340 0.43614 -0.53683 2.62270 1.47540 -1.64825</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">-0.00010 0.00005 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">-0.00010 0.00007 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 0.00012 -0.00008 -0.00009 -0.00012 0.00013 0.00003 -0.00003 -0.00008 -0.00005 -0.00001 0.00013 0.00000 0.00004 -0.00005 -0.00012 0.00000 0.00013 0.00001 0.00001 -0.00003 -0.00011 -0.00003 -0.00007 0.00012 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00019 -0.00013 0.00002 -0.00005 -0.00005 0.00004 0.00009 -0.00011 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00006 0.00003 -0.00003 -0.00003 0.00062 0.00067 0.00067 0.00055 0.00055 0.00057 0.00086 0.00086 0.00087 0.00101 0.00104 0.00106 0.00072 0.00075 0.00077 0.00017 0.00023 0.00022 0.00045 0.00052 0.00050 0.00040 0.00036 0.00036 0.00047 0.00043 0.00042 0.00038 0.00034 0.00034 0.00035 0.00051 0.00049 0.00030 0.00045 0.00043 0.00040 0.00055 0.00053 0.00024 0.00034 0.00030 0.00015 0.00025 0.00021 0.00025 0.00036 0.00032 0.00018 0.00018 0.00028 0.00029 0.00022 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00017 0.00008 -0.00005 -0.00007 -0.00004 0.00003 0.00002 -0.00003 0.00009 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00004 -0.00004 0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00005 -0.00021 -0.00018 0.00016 -0.00017 0.00005 -0.00028 0.00015 0.00007 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00008 -0.00004 -0.00010 0.00005 -0.00001 0.00003 -0.00010 0.00024 -0.00012 -0.00010 -0.00006 0.00013 0.00006 0.00000 -0.00001 -0.00004 -0.00003 0.00002 0.00004 0.00005 -0.00005 -0.00003 -0.00003 0.00002 0.00016 -0.00004 -0.00013 -0.00002 -0.00003 -0.00013 0.00010 0.00002 0.00005 -0.00003 0.00024 -0.00143 -0.00152 -0.00149 -0.00076 -0.00041 -0.00041 -0.00029 0.00007 0.00007 0.00026 0.00022 0.00025 -0.00024 -0.00028 -0.00024 -0.00035 -0.00026 -0.00031 0.00006 0.00015 0.00010 0.00161 0.00163 0.00140 0.00131 0.00133 0.00110 0.00132 0.00134 0.00111 -0.00008 -0.00009 -0.00007 -0.00003 -0.00004 -0.00002 -0.00005 -0.00006 -0.00004 0.00024 0.00025 0.00028 0.00019 0.00021 0.00024 0.00014 0.00016 0.00019 0.00138 0.00167 0.00155 0.00184 0.00163 0.00192</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">-0.00027 0.00016 -0.00006 -0.00003 -0.00006 0.00003 0.00001 -0.00001 0.00011 0.00001 0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00003 -0.00004 0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00004 -0.00004 0.00015 -0.00013 -0.00030 -0.00030 0.00029 -0.00014 0.00002 -0.00036 0.00011 0.00005 0.00010 -0.00002 0.00007 -0.00005 -0.00013 0.00002 0.00020 -0.00002 -0.00009 0.00002 -0.00012 0.00000 -0.00017 0.00036 -0.00012 -0.00009 -0.00006 0.00008 0.00007 0.00019 -0.00013 -0.00002 -0.00008 -0.00003 0.00007 0.00014 -0.00015 -0.00002 -0.00005 0.00000 0.00014 -0.00003 -0.00011 -0.00007 -0.00008 -0.00013 0.00011 0.00008 0.00008 -0.00006 0.00022 -0.00081 -0.00085 -0.00082 -0.00021 0.00015 0.00016 0.00057 0.00093 0.00094 0.00127 0.00126 0.00131 0.00048 0.00047 0.00053 -0.00019 -0.00003 -0.00009 0.00050 0.00067 0.00060 0.00201 0.00198 0.00175 0.00178 0.00176 0.00153 0.00170 0.00168 0.00145 0.00027 0.00042 0.00042 0.00026 0.00041 0.00041 0.00034 0.00049 0.00049 0.00047 0.00059 0.00058 0.00034 0.00046 0.00045 0.00040 0.00052 0.00051 0.00156 0.00185 0.00184 0.00213 0.00185 0.00214</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">2.64641 2.80383 2.36806 2.80519 2.81544 2.81458 2.91738 2.08423 2.11309 2.91158 2.11687 2.08976 2.91140 2.11636 2.08816 2.86783 2.08552 2.09320 2.08593 2.08802 2.09036 2.08607 2.08803 2.09028 2.07669 2.08454 2.08440 2.01749 1.96244 1.96397 1.96438 1.94619 1.90463 1.95591 1.88424 1.91476 1.85445 1.97348 1.94094 1.88284 1.91704 1.89113 1.85346 1.97137 1.94251 1.87889 1.91672 1.89270 1.85701 1.95911 1.96392 1.88787 1.90113 1.89185 1.85578 1.92169 1.95499 1.92731 1.88266 1.89835 1.87712 1.92052 1.95510 1.92685 1.88472 1.89841 1.87659 2.13961 1.93378 2.20964 1.82881 1.92575 1.92415 1.94074 1.94072 1.90305 0.02580 -3.09843 3.12601 1.03552 -1.06753 -1.39009 2.81312 0.76409 2.65293 0.57296 -1.47608 2.70981 -1.40704 0.61883 -1.33343 0.83290 2.85878 -1.31639 0.84914 2.87781 2.72764 -1.39001 0.63867 -3.02109 1.11009 -0.93467 -0.92904 -3.08104 1.15738 1.08472 -1.06729 -3.11205 -1.01749 1.07739 -3.11410 3.08634 -1.10197 0.98973 1.06873 -3.11958 -1.02788 -1.01330 1.08346 -3.10894 3.09027 -1.09616 0.99462 1.06772 -3.11871 -1.02793 -2.72184 0.43799 -0.53499 2.62483 1.47725 -1.64611</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">0.000102 0.000018 0.007861 0.001787</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">-1.588365e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">10 11 10 4 5 6 7 12 13 8 14 15 9 16 17 10 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4006 1.4836 1.2532 1.4845 1.4899 1.4894 1.5438 1.1029 1.1181 1.5407 1.1202 1.1059 1.5406 1.1199 1.105 1.5176 1.1036 1.1076 1.1038 1.1049 1.1062 1.1039 1.105 1.1061 1.0989 1.1031 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">10 4 4 5 3 3 3 7 7 12 3 3 3 8 8 14 3 3 3 9 9 16 4 4 4 10 10 18 5 5 5 20 20 21 6 6 6 23 23 24 1 1 2 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">11 5 6 6 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 2 7 7 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">115.5852 112.447 112.5447 112.5681 111.4916 109.1354 112.0643 107.9797 109.7017 106.2494 113.0663 111.2089 107.8747 109.8412 108.361 106.1946 112.9398 111.2991 107.6577 109.8186 108.4506 106.399 112.2581 112.5036 108.1741 108.9319 108.3985 106.3238 110.1008 112.002 110.4343 107.8696 108.7724 107.5525 110.0336 112.0108 110.4092 107.9874 108.7738 107.5206 122.5829 110.7993 126.6095 104.7875 110.3418 110.2531 111.19 111.1903 109.0322</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">11 11 10 10 10 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">2 7 26 27 28 7 12 13 7 12 13 8 14 15 8 14 15 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">1.4816 -177.5392 179.1534 59.3796 -61.1182 -79.6345 161.1717 43.7697 151.9688 32.775 -84.627 155.1881 -80.6897 35.3814 -76.4276 47.6947 163.7658 -75.4131 48.6533 164.8918 156.2536 -79.68 36.5585 -173.2105 63.4899 -53.6528 -53.3319 -176.6315 66.2258 62.0523 -61.2473 -178.39 -58.3136 61.7059 -178.4489 176.8191 -63.1615 56.6837 61.2138 -178.7667 -58.9216 -58.0848 62.0436 -178.1628 177.0399 -62.8316 56.962 61.1528 -178.7188 -58.9251 -156.0391 24.9887 -30.758 150.2698 84.5343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.034457"
                                 y3="0.60896"
                                 z3="0.443153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.373296"
                                 y3="-1.323621"
                                 z3="-0.526483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.690355"
                                 y3="0.112192"
                                 z3="-0.083567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.35518"
                                 y3="-0.309538"
                                 z3="-0.61092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.107123"
                                 y3="1.435271"
                                 z3="-0.658955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.736335"
                                 y3="-0.940201"
                                 z3="-0.307764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.723789"
                                 y3="0.296875"
                                 z3="0.304618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.17016"
                                 y3="2.078795"
                                 z3="0.232558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.496802"
                                 y3="-2.127509"
                                 z3="0.625375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.072596"
                                 y3="-0.279086"
                                 z3="0.001676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.420816"
                                 y3="0.210627"
                                 z3="0.281933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.264788"
                                 y3="-1.421449"
                                 z3="-0.587707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.176921"
                                 y3="-0.009387"
                                 z3="-1.665001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.481301"
                                 y3="1.351876"
                                 z3="-1.702328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.214907"
                                 y3="2.099525"
                                 z3="-0.694881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.780941"
                                 y3="-1.284078"
                                 z3="-1.363697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.72913"
                                 y3="-0.490737"
                                 z3="-0.076823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.738644"
                                 y3="1.404961"
                                 z3="0.233102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.464011"
                                 y3="0.094783"
                                 z3="1.371303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.843873"
                                 y3="2.093185"
                                 z3="1.281769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.118387"
                                 y3="1.530004"
                                 z3="0.203455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.368571"
                                 y3="3.110733"
                                 z3="-0.073566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.395022"
                                 y3="-1.792707"
                                 z3="1.666652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.577255"
                                 y3="-2.670013"
                                 z3="0.374484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.328203"
                                 y3="-2.83792"
                                 z3="0.579294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.964302"
                                 y3="1.143119"
                                 z3="0.464778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.656267"
                                 y3="-0.553165"
                                 z3="1.028915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.591177"
                                 y3="-0.172096"
                                 z3="-0.730073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                        </bondArray>
                        <formula concise="C8H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,5,6,7,4,10,3,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:28OO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.261017 0.000000 4.779965 4.332550 0.000000 3.666653 2.912057 1.496212 0.000000 5.322901 5.263382 1.501767 2.473049 0.000000 6.022111 5.128662 1.500623 2.481842 2.482360 0.000000 2.335760 2.457155 2.452119 1.539520 3.199763 3.725296 0.000000 6.379815 6.548472 2.481388 3.786780 1.529368 3.097497 4.282904 0.000000 6.173839 5.068616 2.483791 3.069200 3.807198 1.528995 4.043851 4.277933 0.000000 1.381559 1.208481 3.784199 2.504056 4.565688 4.864015 1.497593 5.753208 4.968407 0.000000 1.451431 2.683243 6.122883 4.886501 6.708130 7.273029 3.698102 7.817634 7.310149 2.415057 0.000000 4.008772 2.640607 2.153707 1.115821 3.400018 2.533478 2.173975 4.622308 2.636660 2.667532 5.037344 0.000000 3.890966 3.086591 2.192304 1.110384 2.612440 3.042878 2.187344 4.113480 3.887687 2.812628 4.997814 1.778258 0.000000 5.964780 5.666393 2.186961 2.910646 1.111571 2.695082 3.925998 2.178697 4.186235 5.128513 7.271792 3.721108 2.676677 0.000000 4.644782 4.962004 2.132897 2.559251 1.112912 3.421189 2.829680 2.164160 4.610222 4.117118 6.023577 3.648489 2.542844 1.782605 0.000000 6.377080 5.221939 2.185791 2.720426 2.888867 1.111412 4.191160 3.742785 2.179110 5.141116 7.537078 2.636675 2.914883 2.674455 3.787948 0.000000 6.872104 6.175394 2.126070 3.420765 2.584432 1.113999 4.538096 2.647765 2.165811 5.806116 8.187932 3.623381 3.920739 2.755824 3.662345 1.784516 0.000000 2.438954 3.270201 2.769759 2.201893 2.982461 4.227032 1.110491 3.966460 4.806281 2.160787 3.871332 3.109533 2.537998 3.757227 2.271549 4.708309 4.863202 0.000000 2.780833 3.042833 2.599662 2.182603 3.539715 3.759345 1.116308 4.294210 3.776427 2.145507 4.105661 2.582214 3.104962 4.438733 3.332697 4.462196 4.474632 1.757126 0.000000 6.120536 6.493319 2.668160 3.943215 2.177627 3.426311 4.112149 1.098869 4.285507 5.606958 7.570958 4.743340 4.496320 3.096100 2.561389 4.290496 3.050591 3.795759 3.865711 0.000000 7.215882 7.128670 2.826289 4.267183 2.190413 2.876339 4.997750 1.095971 4.023053 6.453045 8.640886 4.918052 4.625582 2.518688 3.092177 3.487662 2.076890 4.858731 4.941872 1.761908 0.000000 6.893811 7.268952 3.436242 4.589938 2.177408 4.106658 4.980786 1.094520 5.356088 6.411149 8.319348 5.517108 4.738612 2.556109 2.459033 4.617804 3.619475 4.457905 5.086481 1.774160 1.771347 0.000000 6.061699 5.269415 2.681131 3.398247 3.988882 2.177517 3.993554 4.200713 1.098503 5.002280 7.237848 3.123758 4.381793 4.609325 4.703082 3.096878 2.552386 4.701065 3.438593 3.930618 4.018873 5.293381 0.000000 5.658999 4.269820 2.821926 2.834842 4.266393 2.191159 3.755278 5.010855 1.096733 4.379147 6.654586 2.051169 3.633093 4.615846 4.901360 2.528033 3.095721 4.689221 3.578339 5.011541 4.911898 6.068491 1.762982 0.000000 7.237607 6.001911 3.438763 4.080219 4.613508 2.176814 5.130402 4.931459 1.094548 6.004157 8.332428 3.571105 4.792498 4.845352 5.519774 2.547378 2.469919 5.887371 4.858900 5.004382 4.454706 5.984507 1.773596 1.770864 0.000000 2.002522 3.712239 6.756327 5.618205 7.166113 8.014790 4.327093 8.191391 8.148059 3.255625 1.094692 5.918456 5.682992 7.757379 6.359414 8.320060 8.862199 4.240097 4.708866 7.908078 9.094680 8.578933 8.013939 7.572324 9.199317 0.000000 2.079404 2.867895 6.477648 5.278543 7.248878 7.522438 4.087977 8.295442 7.335380 2.793867 1.093982 5.252063 5.559909 7.876150 6.669252 7.846712 8.458217 4.451443 4.255829 7.957336 9.056243 8.890311 7.187757 6.615597 8.317092 1.813978 0.000000 2.099973 2.507280 6.321110 4.949701 6.888825 7.379754 4.030783 8.138275 7.476652 2.624910 1.095288 5.016129 4.861617 7.299844 6.234750 7.482386 8.351992 4.272801 4.639020 8.028635 8.923291 8.635135 7.561590 6.746050 8.457993 1.815677 1.800969 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8801106 0.4558481 0.3909037</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.13236 0.85931 0.95101 0.87380 0.98544 1.20689 1.24643 0.14097 0.40577 0.45791 1.13245 0.85923 0.97381 0.83089 1.29581 1.08201 1.03637 0.41981 0.24626 0.33775 1.15954 0.83074 0.83877 0.78958 0.88801 0.89278 1.19087 0.05923 0.05073 0.41338 1.17434 0.81423 0.73040 0.64294 0.79793 0.93379 0.89575 0.02874 0.18288 0.15833 1.17436 0.81423 0.73477 0.61541 0.91121 0.81363 0.89525 0.12916 0.07808 0.15220 1.17436 0.81424 0.73400 0.61364 0.86144 0.84585 0.91380 0.14117 0.06098 0.15956 1.17423 0.81412 0.72761 0.63636 0.85542 0.92311 0.91338 0.08101 0.18858 0.18960 1.17423 0.81433 0.72802 0.66766 0.90034 0.91195 0.90835 0.17765 0.21122 0.20056 1.17423 0.81432 0.72795 0.67087 0.92155 0.89395 0.90549 0.21879 0.16602 0.19655 1.17460 0.81393 0.80788 0.22799 0.89486 0.82290 0.74901 0.04043 0.09272 0.14809 1.17433 0.81433 0.75294 0.66180 0.70098 0.96884 0.98216 0.07113 0.18773 0.19660 0.51015 0.26212 0.51476 0.27532 0.51505 0.29177 0.51574 0.28329 0.51535 0.29402 0.51494 0.28409 0.50635 0.24942 0.49888 0.23690 0.51019 0.25648 0.51644 0.27198 0.51425 0.27368 0.51072 0.25897 0.51601 0.26793 0.51413 0.27314 0.51559 0.25270 0.51522 0.25043 0.51215 0.24658</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2035 1.2531 -0.1415</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2773</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.0483 -71.4023 -69.1843</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5984 -3.2656 -2.8798</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4966 -4.8573 -2.6393 -3.5984 -3.2656 -2.8798</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-73.3392 9.5351 5.2103 4.3564 7.5475 5.5930 -9.6672 0.2223 3.0631 5.5177</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2534.2682 -722.0922 -198.3286 -92.8895 4.9705 -57.9326 4.7255 36.1323 8.8641 -616.8366 -518.7164 -159.7638 -14.3434 2.4224 -12.8266</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="-3.107489"
                                 y3="0.723714"
                                 z3="0.392391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.404668"
                                 y3="-1.334619"
                                 z3="-0.439253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.712601"
                                 y3="0.059137"
                                 z3="-0.077788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.352027"
                                 y3="-0.35244"
                                 z3="-0.505645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.092756"
                                 y3="1.40048"
                                 z3="-0.603216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.74036"
                                 y3="-0.979737"
                                 z3="-0.365458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.739087"
                                 y3="0.319511"
                                 z3="0.355335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.157203"
                                 y3="2.106741"
                                 z3="0.258193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.683216"
                                 y3="-2.168179"
                                 z3="0.613269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.125812"
                                 y3="-0.21244"
                                 z3="0.043816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.510518"
                                 y3="0.288414"
                                 z3="0.184532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.251815"
                                 y3="-1.444768"
                                 z3="-0.390595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.167387"
                                 y3="-0.133424"
                                 z3="-1.586471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.444782"
                                 y3="1.335064"
                                 z3="-1.66463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.183288"
                                 y3="2.029421"
                                 z3="-0.618109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.659568"
                                 y3="-1.351166"
                                 z3="-1.41888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.733092"
                                 y3="-0.502308"
                                 z3="-0.278272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.744594"
                                 y3="1.417944"
                                 z3="0.24849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.515867"
                                 y3="0.111408"
                                 z3="1.420106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.790927"
                                 y3="2.224472"
                                 z3="1.292801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.10339"
                                 y3="1.537368"
                                 z3="0.296219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.386253"
                                 y3="3.10722"
                                 z3="-0.154359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.815759"
                                 y3="-1.811418"
                                 z3="1.649494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.718668"
                                 y3="-2.704373"
                                 z3="0.557742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.482957"
                                 y3="-2.89669"
                                 z3="0.382548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.120702"
                                 y3="1.136907"
                                 z3="0.524252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.722633"
                                 y3="-0.617697"
                                 z3="0.776831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.688779"
                                 y3="0.070856"
                                 z3="-0.882043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,5,6,7,4,10,3,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:28OO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.328588 0.000000 4.888354 4.361779 0.000000 3.732670 2.927192 1.484459 0.000000 5.337770 5.266353 1.489897 2.472323 0.000000 6.137868 5.157781 1.489396 2.473316 2.478175 0.000000 2.402932 2.478241 2.503231 1.543805 3.179095 3.783403 0.000000 6.416942 6.577522 2.528328 3.807890 1.540739 3.176326 4.287738 0.000000 6.476426 5.262052 2.525983 3.159639 3.816256 1.540638 4.238784 4.315749 0.000000 1.400564 1.253157 3.849929 2.541887 4.562507 4.943266 1.517571 5.773630 5.222637 0.000000 1.483638 2.730924 6.232864 4.952916 6.742437 7.381458 3.775425 7.880716 7.613703 2.440795 0.000000 4.074348 2.659211 2.119782 1.102933 3.395542 2.531747 2.156613 4.634158 2.728145 2.713016 5.100442 0.000000 3.921148 3.061773 2.168154 1.118144 2.650792 2.971079 2.190310 4.166548 3.912605 2.814754 5.019681 1.776759 0.000000 5.952546 5.669738 2.163827 2.927549 1.120180 2.670865 3.904949 2.190953 4.185497 5.118973 7.272625 3.762943 2.710921 0.000000 4.597472 4.921604 2.110483 2.525253 1.105857 3.397549 2.750801 2.161070 4.624492 4.051447 6.007892 3.604080 2.578309 1.780086 0.000000 6.390992 5.158143 2.164308 2.675108 2.925431 1.119904 4.182088 3.875221 2.190365 5.131865 7.527901 2.619811 2.778839 2.705986 3.774786 0.000000 6.981867 6.196027 2.106608 3.392014 2.533159 1.105014 4.590994 2.725175 2.161530 5.874905 8.294367 3.608342 3.815981 2.637739 3.609244 1.781572 0.000000 2.466969 3.287162 2.826769 2.214849 2.962476 4.274425 1.103630 3.962141 4.974256 2.146579 3.932189 3.097802 2.570124 3.720084 2.200370 4.694296 4.900461 0.000000 2.854404 3.019235 2.685607 2.162616 3.544072 3.870639 1.107642 4.338529 4.010191 2.142656 4.185118 2.507918 3.092941 4.447288 3.274174 4.503593 4.616793 1.769755 0.000000 6.152587 6.531566 2.780284 3.977828 2.182037 3.608232 4.119310 1.103826 4.446206 5.627861 7.634637 4.769092 4.553333 3.107613 2.504821 4.489506 3.285008 3.773723 3.926338 0.000000 7.257276 7.151506 2.835651 4.276339 2.206891 2.937938 4.993620 1.104944 3.981017 6.475221 8.704698 4.919296 4.672064 2.576205 3.099211 3.656476 2.151148 4.849689 4.963266 1.785454 0.000000 6.938928 7.303826 3.478187 4.615103 2.188052 4.143061 5.004951 1.106174 5.377114 6.437567 8.391633 5.531827 4.786838 2.511537 2.495951 4.690874 3.628270 4.481054 5.165304 1.796644 1.783744 0.000000 6.564456 5.642966 2.774786 3.583744 3.989201 2.181149 4.341962 4.171843 1.103906 5.436364 7.760783 3.296999 4.505664 4.584909 4.749635 3.106630 2.504306 5.006766 3.853519 4.051698 3.834542 5.269948 0.000000 5.922070 4.457816 2.835652 2.920632 4.282240 2.206926 3.901974 5.030500 1.104961 4.610192 6.920897 2.153509 3.689702 4.667251 4.906940 2.573616 3.099341 4.812150 3.696679 5.097408 4.873157 6.087901 1.786869 0.000000 7.519402 6.146508 3.476058 4.130959 4.622776 2.187618 5.307574 5.015566 1.106140 6.227216 8.606959 3.625756 4.744015 4.814197 5.527781 2.512321 2.496461 6.042038 5.110359 5.247263 4.478086 6.028645 1.796697 1.783366 0.000000 2.059404 3.796528 6.943924 5.764513 7.305794 8.189510 4.460406 8.338770 8.475415 3.319778 1.098943 6.030418 5.833763 7.878263 6.468529 8.396362 9.039953 4.393785 4.801949 8.022926 9.235596 8.758478 8.540856 7.844332 9.503312 0.000000 2.134448 2.714000 6.526923 5.240924 7.240656 7.558583 4.113959 8.353644 7.568180 2.728558 1.103109 5.176105 5.452708 7.819582 6.620649 7.736668 8.522080 4.499752 4.317671 8.049704 9.098020 8.971965 7.682049 6.774406 8.525314 1.816836 0.000000 2.133280 2.718195 6.451716 5.072532 6.916275 7.520819 4.146445 8.185622 7.848283 2.739758 1.103037 5.191157 4.911243 7.286863 6.195709 7.503902 8.462917 4.318489 4.765998 8.081709 8.991173 8.657666 8.140623 7.129534 8.785374 1.816780 1.796418 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8443199 0.4426199 0.3773446</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= 142 142 142 142 143 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4687 LenP2D= 15791.</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= 144 RedAO= T EigKep= 4.03D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28.</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">-519.259872230323</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.359087709250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099215478927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.444668949931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085581240681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.864295646639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.580373303291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.486781202084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.622485555445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.542459111784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055677909700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546147460307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003688348524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546387452141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239991834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546405315391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017863250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546406984193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001668801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546326466084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000080518108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546326659889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546326576603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546326698131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546326701593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546326701711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546326701728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.546326701738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-519.546326702</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.173643319108e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.501184693474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.198243676483e+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=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   939524096 MDV=   884939535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939535 LenY=   884918358</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=  10440 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">8.00649639e-02 4.92988730e-01 -5.56878124e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003310679 0.018003799 0.007998977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007815648 -0.061314191 -0.030239248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003596101 -0.002130634 -0.018439914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003065180 -0.005382089 0.012001631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005725542 -0.001053094 0.009829167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001591076 0.007388955 0.008185078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011528483 0.000956565 0.001189702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001297847 0.003165697 0.002216324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869669 -0.002122698 0.002613158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007610888 0.051979268 0.025090364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004722548 0.004602725 0.000676077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894414 0.008249585 0.000830443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001594801 0.001824338 -0.002551870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000505437 -0.002100089 -0.003846286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002477312 -0.003448881 0.000766309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000939330 -0.000140687 -0.004340625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005441408 -0.002250590 -0.000817295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003359156 -0.004612532 -0.001408788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503250 -0.002516693 -0.006397264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003545174 -0.000261345 0.002369360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005331046 -0.001882024 -0.001304509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481159 0.006713711 -0.002989047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000889644 0.003396018 0.002936291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003577701 -0.003559385 -0.001940849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005195547 -0.005437294 -0.001368618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007100920 -0.000411629 0.000264112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005897509 -0.004875937 0.002325240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003611097 -0.002780869 -0.003647920</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061314191</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010993651</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-519.554947909853</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555013541500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065631647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555013749533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555075566871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061817338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555073323740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002243130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555075857064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002533323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555075910961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555075921326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555075921582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555075921604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555075921605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-519.555075922</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.169657795023e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.486367147163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.126489845678e+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=56108802.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82542 IEndB=       82542 NGot=   939524096 MDV=   884939535</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939535 LenY=   884918358</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.169657795023D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1374S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T08:25:40.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.259892 -0.214384 -0.113623 -0.359332 -0.318314 -0.319035 -0.503427 -0.694311 -0.689715 0.227591 -0.510831 0.227729 0.209925 0.193180 0.200969 0.190638 0.200971 0.244225 0.264223 0.233328 0.211581 0.212071 0.230308 0.216065 0.212726 0.231709 0.234357 0.241269</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.13243 0.85925 0.95470 0.88961 0.97374 1.18794 1.24658 0.15936 0.39974 0.46445 1.13254 0.85916 0.97680 0.85438 1.29944 1.05644 1.02021 0.43619 0.25310 0.35710 1.15942 0.83088 0.82930 0.76803 0.88995 0.89628 1.21677 0.04990 0.04261 0.42578 1.17433 0.81424 0.73132 0.63413 0.79545 0.93476 0.89989 0.02255 0.17394 0.17062 1.17436 0.81425 0.73393 0.61762 0.91542 0.81169 0.89317 0.12887 0.07052 0.15662 1.17436 0.81425 0.73399 0.61393 0.86583 0.85045 0.90431 0.13905 0.06496 0.16045 1.17424 0.81413 0.72838 0.63975 0.84460 0.92660 0.91795 0.07709 0.18612 0.18727 1.17426 0.81434 0.72707 0.67640 0.89547 0.90288 0.90572 0.18059 0.20069 0.19875 1.17426 0.81435 0.72711 0.67721 0.91730 0.88766 0.89945 0.22297 0.16377 0.18945 1.17470 0.81395 0.80820 0.26160 0.87896 0.81009 0.72919 0.03873 0.07997 0.15817 1.17437 0.81434 0.75141 0.67183 0.69350 0.96210 0.97357 0.07787 0.18777 0.20002 0.51476 0.25216 0.51193 0.28905 0.51243 0.29841 0.51869 0.27942 0.51268 0.29865 0.51820 0.27891 0.50953 0.25144 0.50265 0.23782 0.50908 0.26367 0.51242 0.27887 0.50952 0.28409 0.50911 0.26495 0.51231 0.27335 0.50951 0.28388 0.51317 0.25378 0.50987 0.24932 0.51003 0.24884</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.267799 -0.245353 -0.108928 -0.351230 -0.316443 -0.321589 -0.496136 -0.676181 -0.673510 0.246438 -0.506768 0.233075 0.199023 0.189161 0.201888 0.188677 0.202890 0.239027 0.259536 0.227247 0.208714 0.206391 0.225937 0.214339 0.206605 0.233051 0.240807 0.241130</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">-2.87560173e-03 5.35922918e-01 -6.24289139e-02</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">-0.0073 1.3622 -0.1587</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3714</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8326 -3.0312 -2.4675</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7243 -5.5827 -3.1416 -3.8326 -3.0312 -2.4675</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-83.7817 7.2544 2.9998 6.3696 8.6356 2.8193 -10.0512 0.0989 1.9931 5.1581</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2561.1947 -745.8021 -188.9309 -70.0248 -1.6639 -25.3431 2.3149 30.4601 6.7378 -640.8583 -535.1529 -161.6896 -13.1059 -2.8089 -3.1411</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">-519.5550759</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.033E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.929E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.4862721,-4.150571,-2.3357011,-2.8494807,-2.2536308,-1.834543</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H17N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0028756 0.5359229 -0.0624289</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="-3.10748916"
                        y3="0.72371422"
                        z3="0.39239101">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000124867 -0.000073112 -0.000017059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000047089 0.000068227 0.000064833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016925 0.000017985 0.000015550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025039 0.000006706 0.000015012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002079 -0.000010099 -0.000013302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012489 -0.000028857 -0.000006786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020198 0.000004560 0.000001366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003647 0.000001681 -0.000018398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001703 0.000002547 -0.000013759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000142863 0.000001542 -0.000066684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000074614 -0.000010957 -0.000016275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006125 0.000008562 0.000019511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000444 0.000003030 -0.000033552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001207 0.000000959 0.000006882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011167 0.000003993 -0.000006999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003169 0.000004924 0.000000597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001803 0.000010976 0.000004369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000032875 -0.000009872 0.000009348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016524 -0.000015876 0.000010196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006750 0.000005950 0.000006239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004463 -0.000009097 0.000006179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002953 0.000002016 0.000004202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003254 -0.000004221 0.000007807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004666 0.000006709 0.000010066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003046 0.000008501 0.000005822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001480 -0.000000224 -0.000002703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000009066 0.000004790 0.000002569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011249 -0.000001341 0.000004972</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4046684"
                        y3="-1.33461885"
                        z3="-0.43925268"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.71260109"
                        y3="0.05913689"
                        z3="-0.07778806"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.35202692"
                        y3="-0.35243956"
                        z3="-0.50564495"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.0927555"
                        y3="1.4004801"
                        z3="-0.60321563"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.74036024"
                        y3="-0.97973693"
                        z3="-0.36545789"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.73908674"
                        y3="0.31951146"
                        z3="0.35533535"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.15720283"
                        y3="2.10674119"
                        z3="0.2581928"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.68321567"
                        y3="-2.16817907"
                        z3="0.61326917"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12581164"
                        y3="-0.21244001"
                        z3="0.04381588"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.51051786"
                        y3="0.28841379"
                        z3="0.18453193"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.25181509"
                        y3="-1.44476829"
                        z3="-0.39059451"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.16738749"
                        y3="-0.13342405"
                        z3="-1.58647149"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.44478245"
                        y3="1.33506429"
                        z3="-1.66462993"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.18328772"
                        y3="2.0294209"
                        z3="-0.61810923"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.65956829"
                        y3="-1.35116636"
                        z3="-1.41888036"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.73309171"
                        y3="-0.50230805"
                        z3="-0.27827228"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.74459432"
                        y3="1.41794351"
                        z3="0.24849039"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.51586658"
                        y3="0.11140808"
                        z3="1.42010567"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.79092675"
                        y3="2.22447227"
                        z3="1.29280089"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.10338955"
                        y3="1.53736787"
                        z3="0.29621875"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.38625305"
                        y3="3.10722017"
                        z3="-0.15435945"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.8157595"
                        y3="-1.81141782"
                        z3="1.64949397"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.71866765"
                        y3="-2.70437271"
                        z3="0.55774221"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.48295711"
                        y3="-2.89668981"
                        z3="0.3825483"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.12070242"
                        y3="1.13690745"
                        z3="0.52425219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.7226333"
                        y3="-0.61769731"
                        z3="0.77683121"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.6887792"
                        y3="0.07085565"
                        z3="-0.88204329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,5,6,7,4,10,3,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:28OO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219165</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H17NO2)]</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="-3.10749"
                        y3="0.72371"
                        z3="0.39239"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.40467"
                        y3="-1.33462"
                        z3="-0.43925"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.7126"
                        y3="0.05914"
                        z3="-0.07779"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.35203"
                        y3="-0.35244"
                        z3="-0.50565"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.09276"
                        y3="1.40048"
                        z3="-0.60322"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.74036"
                        y3="-0.97974"
                        z3="-0.36546"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.73909"
                        y3="0.31951"
                        z3="0.35534"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1572"
                        y3="2.10674"
                        z3="0.25819"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.68322"
                        y3="-2.16818"
                        z3="0.61327"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12581"
                        y3="-0.21244"
                        z3="0.04382"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.51052"
                        y3="0.28841"
                        z3="0.18453"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.25182"
                        y3="-1.44477"
                        z3="-0.3906"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.16739"
                        y3="-0.13342"
                        z3="-1.58647"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.44478"
                        y3="1.33506"
                        z3="-1.66463"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.18329"
                        y3="2.02942"
                        z3="-0.61811"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.65957"
                        y3="-1.35117"
                        z3="-1.41888"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.73309"
                        y3="-0.50231"
                        z3="-0.27827"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.74459"
                        y3="1.41794"
                        z3="0.24849"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.51587"
                        y3="0.11141"
                        z3="1.42011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.79093"
                        y3="2.22447"
                        z3="1.2928"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.10339"
                        y3="1.53737"
                        z3="0.29622"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.38625"
                        y3="3.10722"
                        z3="-0.15436"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.81576"
                        y3="-1.81142"
                        z3="1.64949"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.71867"
                        y3="-2.70437"
                        z3="0.55774"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.48296"
                        y3="-2.89669"
                        z3="0.38255"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.1207"
                        y3="1.13691"
                        z3="0.52425"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.72263"
                        y3="-0.6177"
                        z3="0.77683"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.68878"
                        y3="0.07086"
                        z3="-0.88204"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C8H17NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</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/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,5,6,7,4,10,3,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:28OO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10522.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=000219165-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219165</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000139 0.000032 0.064467 0.015086</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">-1.431140e-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">637.1973154648</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-3.107489"
                                 y3="0.723714"
                                 z3="0.392391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.404668"
                                 y3="-1.334619"
                                 z3="-0.439253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.712601"
                                 y3="0.059137"
                                 z3="-0.077788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.352027"
                                 y3="-0.35244"
                                 z3="-0.505645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.092756"
                                 y3="1.40048"
                                 z3="-0.603216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.74036"
                                 y3="-0.979737"
                                 z3="-0.365458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.739087"
                                 y3="0.319511"
                                 z3="0.355335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.157203"
                                 y3="2.106741"
                                 z3="0.258193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.683216"
                                 y3="-2.168179"
                                 z3="0.613269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.125812"
                                 y3="-0.21244"
                                 z3="0.043816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.510518"
                                 y3="0.288414"
                                 z3="0.184532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.251815"
                                 y3="-1.444768"
                                 z3="-0.390595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.167387"
                                 y3="-0.133424"
                                 z3="-1.586471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.444782"
                                 y3="1.335064"
                                 z3="-1.66463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.183288"
                                 y3="2.029421"
                                 z3="-0.618109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.659568"
                                 y3="-1.351166"
                                 z3="-1.41888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.733092"
                                 y3="-0.502308"
                                 z3="-0.278272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.744594"
                                 y3="1.417944"
                                 z3="0.24849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.515867"
                                 y3="0.111408"
                                 z3="1.420106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.790927"
                                 y3="2.224472"
                                 z3="1.292801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.10339"
                                 y3="1.537368"
                                 z3="0.296219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.386253"
                                 y3="3.10722"
                                 z3="-0.154359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.815759"
                                 y3="-1.811418"
                                 z3="1.649494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.718668"
                                 y3="-2.704373"
                                 z3="0.557742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.482957"
                                 y3="-2.89669"
                                 z3="0.382548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.120702"
                                 y3="1.136907"
                                 z3="0.524252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.722633"
                                 y3="-0.617697"
                                 z3="0.776831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.688779"
                                 y3="0.070856"
                                 z3="-0.882043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,5,6,7,4,10,3,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:28OO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.328588 0.000000 4.888353 4.361779 0.000000 3.732670 2.927192 1.484459 0.000000 5.337770 5.266353 1.489897 2.472324 0.000000 6.137868 5.157781 1.489396 2.473315 2.478175 0.000000 2.402932 2.478241 2.503231 1.543805 3.179096 3.783403 0.000000 6.416942 6.577522 2.528328 3.807891 1.540739 3.176326 4.287739 0.000000 6.476426 5.262052 2.525983 3.159639 3.816255 1.540638 4.238784 4.315748 0.000000 1.400564 1.253157 3.849929 2.541888 4.562508 4.943266 1.517571 5.773630 5.222637 0.000000 1.483638 2.730924 6.232864 4.952917 6.742438 7.381458 3.775425 7.880716 7.613703 2.440795 0.000000 4.074347 2.659211 2.119782 1.102932 3.395542 2.531747 2.156613 4.634158 2.728145 2.713016 5.100442 0.000000 3.921147 3.061772 2.168154 1.118143 2.650792 2.971079 2.190310 4.166548 3.912605 2.814754 5.019681 1.776758 0.000000 5.952545 5.669737 2.163827 2.927548 1.120179 2.670865 3.904949 2.190954 4.185497 5.118973 7.272625 3.762942 2.710921 0.000000 4.597472 4.921604 2.110483 2.525253 1.105857 3.397549 2.750802 2.161070 4.624491 4.051448 6.007892 3.604080 2.578309 1.780086 0.000000 6.390992 5.158142 2.164308 2.675107 2.925430 1.119904 4.182088 3.875221 2.190365 5.131865 7.527900 2.619810 2.778839 2.705986 3.774785 0.000000 6.981867 6.196027 2.106608 3.392014 2.533159 1.105014 4.590994 2.725175 2.161530 5.874906 8.294368 3.608343 3.815981 2.637739 3.609244 1.781572 0.000000 2.466969 3.287163 2.826769 2.214849 2.962476 4.274425 1.103631 3.962140 4.974256 2.146580 3.932189 3.097803 2.570123 3.720083 2.200370 4.694296 4.900461 0.000000 2.854404 3.019235 2.685608 2.162617 3.544073 3.870640 1.107642 4.338530 4.010191 2.142656 4.185118 2.507919 3.092941 4.447288 3.274175 4.503593 4.616794 1.769756 0.000000 6.152587 6.531565 2.780284 3.977828 2.182037 3.608232 4.119310 1.103826 4.446206 5.627862 7.634637 4.769092 4.553333 3.107613 2.504820 4.489505 3.285008 3.773723 3.926338 0.000000 7.257276 7.151507 2.835652 4.276340 2.206892 2.937939 4.993621 1.104944 3.981017 6.475221 8.704698 4.919297 4.672065 2.576206 3.099211 3.656476 2.151148 4.849690 4.963267 1.785454 0.000000 6.938928 7.303825 3.478187 4.615103 2.188051 4.143061 5.004952 1.106174 5.377113 6.437568 8.391633 5.531826 4.786838 2.511538 2.495951 4.690873 3.628270 4.481053 5.165304 1.796644 1.783744 0.000000 6.564455 5.642965 2.774786 3.583743 3.989201 2.181149 4.341962 4.171843 1.103906 5.436364 7.760782 3.296999 4.505664 4.584909 4.749635 3.106629 2.504306 5.006766 3.853519 4.051698 3.834542 5.269948 0.000000 5.922070 4.457816 2.835652 2.920632 4.282240 2.206926 3.901974 5.030500 1.104962 4.610193 6.920897 2.153510 3.689702 4.667251 4.906940 2.573615 3.099341 4.812151 3.696680 5.097408 4.873157 6.087901 1.786869 0.000000 7.519402 6.146507 3.476059 4.130958 4.622776 2.187618 5.307574 5.015566 1.106140 6.227217 8.606959 3.625756 4.744015 4.814196 5.527781 2.512321 2.496461 6.042038 5.110359 5.247263 4.478087 6.028645 1.796697 1.783366 0.000000 2.059403 3.796528 6.943923 5.764513 7.305794 8.189509 4.460406 8.338769 8.475415 3.319777 1.098942 6.030417 5.833762 7.878262 6.468528 8.396361 9.039952 4.393785 4.801948 8.022926 9.235596 8.758478 8.540855 7.844331 9.503312 0.000000 2.134448 2.714001 6.526922 5.240924 7.240656 7.558582 4.113959 8.353644 7.568180 2.728557 1.103108 5.176105 5.452707 7.819581 6.620649 7.736667 8.522080 4.499753 4.317670 8.049704 9.098020 8.971965 7.682048 6.774406 8.525314 1.816835 0.000000 2.133280 2.718195 6.451715 5.072532 6.916275 7.520819 4.146444 8.185622 7.848283 2.739758 1.103037 5.191157 4.911242 7.286862 6.195709 7.503902 8.462917 4.318489 4.765997 8.081708 8.991173 8.657666 8.140622 7.129534 8.785374 1.816780 1.796417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H17NO2</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="-3.135763"
                                 y3="-0.766353"
                                 z3="-0.353873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.44444"
                                 y3="1.290914"
                                 z3="0.489957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.683167"
                                 y3="-0.044049"
                                 z3="0.036246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.325497"
                                 y3="0.3444"
                                 z3="0.493911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.090279"
                                 y3="-1.386487"
                                 z3="0.538156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.702517"
                                 y3="1.004739"
                                 z3="0.317798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.772512"
                                 y3="-0.331466"
                                 z3="-0.355156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.147721"
                                 y3="-2.068263"
                                 z3="-0.351156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.611957"
                                 y3="2.204002"
                                 z3="-0.645079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.16003"
                                 y3="0.178392"
                                 z3="-0.011848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.54024"
                                 y3="-0.352099"
                                 z3="-0.115086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.209046"
                                 y3="1.436618"
                                 z3="0.394111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.163664"
                                 y3="0.109997"
                                 z3="1.575165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.460935"
                                 y3="-1.329202"
                                 z3="1.593682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.18946"
                                 y3="-2.027485"
                                 z3="0.561958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.636356"
                                 y3="1.362384"
                                 z3="1.376995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.699572"
                                 y3="0.541508"
                                 z3="0.206638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.761826"
                                 y3="-1.431082"
                                 z3="-0.261702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.571672"
                                 y3="-0.107659"
                                 z3="-1.421198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.763989"
                                 y3="-2.178365"
                                 z3="-1.380262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.085594"
                                 y3="-1.486062"
                                 z3="-0.399485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.397272"
                                 y3="-3.070525"
                                 z3="0.044846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.729984"
                                 y3="1.861498"
                                 z3="-1.687849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.641735"
                                 y3="2.72674"
                                 z3="-0.565364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.406316"
                                 y3="2.940157"
                                 z3="-0.420099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.145546"
                                 y3="-1.204411"
                                 z3="-0.453974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.774952"
                                 y3="0.558192"
                                 z3="-0.692258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.701611"
                                 y3="-0.149743"
                                 z3="0.957155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,5,6,7,4,10,3,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:28OO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8443200 0.4426199 0.3773446</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4687 LenP2D= 15791.</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= 144 RedAO= T EigKep= 4.03D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28.</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">-519.267890375837</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.360374169611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092483793774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.409453224599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049079054988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.010370203247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.399083021352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.523343004578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.512972801331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.552653160421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029310155843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.554894278474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002241118053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.554987866243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093587768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.554996538080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008671837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555072053747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075515667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555072167836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555072158290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555072209462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555072220697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555072220958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555072220980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-519.555072220994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-519.555072221</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">5.169658172987e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.486367234291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.126490293064e+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=56109046.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82786 IEndB=       82786 NGot=   939524096 MDV=   884939291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939291 LenY=   884918114</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=  10440 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523668 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=56034439.</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= 10440 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 5.06D-15 1.15D-09 XBig12= 1.06D+02 4.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 5.06D-15 1.15D-09 XBig12= 8.20D+01 3.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 5.06D-15 1.15D-09 XBig12= 1.32D-01 4.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 5.06D-15 1.15D-09 XBig12= 3.89D-05 7.82D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 5.06D-15 1.15D-09 XBig12= 1.99D-09 4.59D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.06D-15 1.15D-09 XBig12= 8.30D-14 2.74D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 374 with 87 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 102.39 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">124.622 1.993 101.641 -0.325 2.641 80.898</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">164.462 4.015 172.639 -0.529 14.767 134.771</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">PT947.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T08:29:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.80540 -18.75880 -13.98312 -10.02646 -9.94895 -9.91791 -9.91630 -9.91419 -9.90808 -9.88036 -9.87794 -1.00502 -0.92736 -0.83157 -0.71242 -0.68253 -0.66285 -0.63513 -0.57435 -0.55585 -0.50703 -0.49547 -0.44942 -0.43594 -0.42095 -0.41337 -0.40631 -0.39453 -0.38803 -0.37905 -0.36278 -0.35410 -0.33502 -0.32816 -0.32549 -0.30961 -0.30676 -0.30500 -0.30135 -0.28559 -0.28322 -0.25603 -0.22612 -0.15820</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.04361 0.04422 0.08425 0.08693 0.09121 0.09935 0.10902 0.11595 0.12241 0.13334 0.14594 0.14883 0.16194 0.16301 0.16806 0.17025 0.17888 0.18537 0.18908 0.19208 0.19374 0.19480 0.20307 0.21208 0.21934 0.22701 0.22967 0.24397 0.25627 0.27082 0.27649 0.28934 0.29055 0.30775 0.31477 0.31956 0.32912 0.33405 0.34982 0.38295 0.39190 0.40253 0.40622 0.43108 0.43873 0.45508 0.46675 0.48023 0.49513 0.50748 0.52381 0.53844 0.63661 0.65992 0.69391 0.73516 0.76257 0.80413 0.82132 0.82406 0.84679 0.85581 0.89518 0.90065 0.90750 0.93297 0.97524 0.98436 0.99125 1.03461 1.04304 1.05522 1.06736 1.07928 1.08147 1.09486 1.09874 1.11692 1.14469 1.15477 1.19884 1.21525 1.25284 1.31745 1.37845 1.44034 1.53263 1.64198 1.71657 22.39295 22.49941 22.51728 22.55986 22.58265 22.63877 22.65062 22.66480 31.55043 41.49936 41.54445</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.267788 -0.245343 -0.108919 -0.351244 -0.316358 -0.321607 -0.496143 -0.676203 -0.673512 0.246412 -0.506762 0.233070 0.199014 0.189138 0.201874 0.188682 0.202887 0.239033 0.259534 0.227249 0.208717 0.206392 0.225937 0.214342 0.206608 0.233051 0.240808 0.241132</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.267788 -0.245343 -0.108919 0.080841 0.074653 0.069962 0.002424 -0.033845 -0.026625 0.246412 0.208228</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.26212896e-03 -5.36616550e-01 5.58870402e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.24622362e+02 1.99267131e+00 1.01640988e+02 -3.24919666e-01 2.64123089e+00 8.08977912e+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">-6.1760 -0.0012 -0.0012 -0.0008 5.0186 8.3680 19.7485 39.9253 58.5842</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">19.5217 39.8253 58.4950 77.8177 83.5266 100.1068 117.3653 177.7930 194.7785 200.9117 240.8651 267.2416 282.6077 305.5981 352.4119 428.2168 457.5299 480.6513 572.8986 661.2948 740.7488 780.0652 793.5514 795.7997 845.0952 911.1579 954.9850 989.6467 1039.1522 1050.9191 1073.6558 1082.3715 1085.4550 1106.4965 1112.2611 1134.8254 1147.7280 1161.2765 1204.9129 1217.2381 1273.6358 1289.6479 1291.5966 1310.9886 1360.8790 1365.8324 1383.4986 1386.4757 1387.4523 1421.9640 1443.4757 1452.7394 1462.2194 1462.9274 1464.3465 1470.7934 1477.4674 1480.6449 1486.6566 1490.6848 1642.2600 2850.9812 2858.6970 2879.0788 2983.0663 2983.4229 3002.8987 3004.2886 3028.5816 3036.3964 3058.5341 3074.5765 3076.6954 3079.8297 3091.7194 3091.9993 3105.0315 3148.3001</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.9142 3.2729 2.4910 2.2511 2.0453 1.0817 2.4399 1.8320 1.7837 1.6614 2.0480 2.3122 2.1073 3.0052 3.1035 2.9746 3.1028 2.6188 3.0876 4.4500 2.9655 1.3433 1.2347 1.1363 4.5021 2.0008 5.3527 2.3409 1.8693 3.0285 1.9096 2.5689 2.2283 1.8842 1.2771 2.5257 1.4391 1.7119 2.2462 1.7371 1.1514 1.2575 1.1946 1.5564 1.3341 1.3436 1.4347 1.2351 1.2329 1.1922 1.0820 1.0503 1.0542 1.0555 1.0505 1.0571 1.0604 1.0670 1.0661 1.0747 9.0078 1.0723 1.0720 1.0717 1.0358 1.0357 1.0510 1.0406 1.0867 1.0875 1.0897 1.0986 1.0979 1.0951 1.1004 1.1003 1.1045 1.1047</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0013 0.0031 0.0050 0.0080 0.0084 0.0064 0.0198 0.0341 0.0399 0.0395 0.0700 0.0973 0.0992 0.1654 0.2271 0.3214 0.3827 0.3565 0.5971 1.1466 0.9587 0.4816 0.4581 0.4240 1.8944 0.9787 2.8762 1.3508 1.1893 1.9707 1.2970 1.7732 1.5468 1.3592 0.9309 1.9164 1.1169 1.3602 1.9214 1.5165 1.1005 1.2323 1.1741 1.5761 1.4557 1.4768 1.6180 1.3988 1.3983 1.4202 1.3283 1.3059 1.3279 1.3309 1.3272 1.3474 1.3638 1.3782 1.3882 1.4070 14.3137 5.1350 5.1615 5.2339 5.4305 5.4314 5.5841 5.5340 5.8730 5.9072 6.0062 6.1189 6.1231 6.1201 6.1971 6.1980 6.2739 6.4514</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.7930 0.0884 0.1181 0.1344 0.2768 0.3089 2.4941 2.2820 3.2322 5.9111 3.9114 9.1891 3.2093 5.4240 6.1182 6.0722 0.8588 8.0223 4.2414 10.9440 5.0950 9.1448 13.5435 4.9943 8.9018 0.6020 25.2218 14.8716 19.7285 40.1882 25.7046 16.0582 10.5983 17.7912 2.4194 168.0632 5.0144 104.6033 11.2393 25.4043 11.0391 13.4490 15.6540 72.6350 4.4308 14.6535 16.4163 22.3363 20.3365 23.1261 16.8295 14.0451 2.0007 5.0260 11.1062 3.9741 2.8424 19.4914 10.1381 12.9715 161.1401 33.2285 108.8179 149.6640 40.8448 22.3688 25.7899 18.0141 16.9023 18.7452 1.5265 11.9133 91.4792 33.1962 33.7713 50.9326 28.5721 17.1166</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.01 0.08 -0.22 -0.01 -0.17 0.39 0.00 0.01 0.00 0.02 0.03 0.01 0.02 0.04 0.07 0.01 0.03 -0.10 0.00 0.01 0.05 0.00 -0.02 0.09 -0.02 -0.04 -0.19 0.00 -0.04 0.11 -0.01 0.06 -0.20 0.02 0.03 -0.01 0.03 0.07 0.02 0.04 0.10 0.06 0.02 0.04 0.13 0.04 0.11 -0.13 0.01 0.02 -0.10 0.04 0.01 0.05 -0.05 0.00 0.04 -0.03 -0.08 0.10 0.00 -0.02 0.04 0.00 0.01 0.14 -0.05 -0.12 -0.17 -0.02 -0.04 -0.20 -0.01 -0.02 -0.27 -0.01 0.16 -0.45 0.05 0.21 0.01 -0.07 -0.21 -0.16 0.06 -0.03 -0.03 -0.07 -0.03 0.06 0.00 0.04 0.00 0.00 0.11 -0.07 -0.09 0.03 0.03 0.05 -0.01 0.03 0.02 0.17 -0.14 -0.15 -0.07 0.03 0.16 -0.02 0.01 -0.01 0.03 -0.03 0.03 -0.19 0.10 0.06 0.12 -0.07 -0.07 0.11 -0.08 -0.08 0.03 0.02 -0.13 0.09 0.06 0.03 0.00 0.02 0.03 -0.08 0.07 0.09 0.16 -0.28 -0.02 0.32 -0.12 -0.18 -0.09 0.05 -0.12 -0.12 -0.01 -0.19 -0.07 0.07 0.19 -0.04 0.02 0.19 0.04 -0.04 0.20 -0.06 0.04 0.09 -0.22 0.08 -0.10 -0.16 0.19 0.09 -0.28 0.13 -0.04 0.04 -0.02 0.02 -0.01 0.05 -0.01 -0.04 -0.08 -0.02 -0.04 -0.08 -0.04 -0.04 -0.05 -0.03 -0.03 -0.01 -0.03 0.03 -0.12 0.19 0.04 0.17 -0.02 0.00 0.02 -0.01 0.01 -0.03 -0.02 0.03 0.12 0.00 -0.04 -0.02 -0.03 -0.10 -0.10 -0.27 -0.06 0.04 -0.01 -0.08 -0.27 -0.07 -0.07 0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.22 -0.06 0.12 -0.11 0.45 0.11 0.06 0.21 0.04 0.44 0.09 0.01 0.16 0.02 0.03 0.01 -0.03 -0.02 0.01 -0.04 0.01 0.07 -0.05 0.06 0.09 -0.06 0.08 0.22 0.06 -0.06 0.15 0.02 0.03 -0.03 -0.01 0.03 -0.01 -0.01 -0.02 0.12 -0.02 -0.09 0.13 0.05 -0.03 0.03 -0.05 0.03 0.05 0.01 0.10 -0.07 0.03 0.05 -0.06 -0.04 -0.11 -0.12 0.00 0.05 -0.04 0.02 -0.02 0.03 0.00 -0.07 0.34 -0.08 -0.31 0.07 0.10 -0.09 0.01 0.07 -0.06 0.03 -0.13 0.17 0.00 -0.03 0.05 0.18 0.01 0.08 -0.29 0.08 0.32 -0.01 -0.02 0.09 -0.05 0.00 0.10 -0.08 0.10 0.04 -0.12 0.12 -0.24 -0.06 -0.12 -0.22 -0.32 -0.16 0.01 -0.12 0.03 -0.03 0.02 -0.03 -0.01 0.07 0.04 -0.06 0.04 -0.04 -0.02 0.03 -0.02 -0.02 0.01 -0.01 0.03 -0.01 -0.02 0.04 -0.03 -0.03 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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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               <property>
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               </property>
            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.212E-5</scalar>
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                         size="3"
                         units="nonsi:debye">-0.0028282 0.5359143 -0.06242</array>
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                        z3="0.258193"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.683216"
                        y3="-2.168179"
                        z3="0.613269"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.125812"
                        y3="-0.21244"
                        z3="0.043816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.510518"
                        y3="0.288414"
                        z3="0.184532"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.251815"
                        y3="-1.444768"
                        z3="-0.390595"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.167387"
                        y3="-0.133424"
                        z3="-1.586471"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.444782"
                        y3="1.335064"
                        z3="-1.66463"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.183288"
                        y3="2.029421"
                        z3="-0.618109"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.659568"
                        y3="-1.351166"
                        z3="-1.41888"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.733092"
                        y3="-0.502308"
                        z3="-0.278272"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.744594"
                        y3="1.417944"
                        z3="0.24849"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.515867"
                        y3="0.111408"
                        z3="1.420106"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.790927"
                        y3="2.224472"
                        z3="1.292801"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.10339"
                        y3="1.537368"
                        z3="0.296219"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.386253"
                        y3="3.10722"
                        z3="-0.154359"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.815759"
                        y3="-1.811418"
                        z3="1.649494"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.718668"
                        y3="-2.704373"
                        z3="0.557742"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.482957"
                        y3="-2.89669"
                        z3="0.382548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.120702"
                        y3="1.136907"
                        z3="0.524252"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.722633"
                        y3="-0.617697"
                        z3="0.776831"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.688779"
                        y3="0.070856"
                        z3="-0.882043"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H17NO2/c1-4-9(5-2)7-6-8(10)11-3/h4-7H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,11,5,6,7,4,10,3,2,1/E:(1,2)(4,5)/CRV:8.3,10.1/rA:28OO1NCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s1s2s7;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
