<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.24214"
                        y3="0.68047"
                        z3="0.17082"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.52297"
                        y3="-1.1868"
                        z3="-0.99779"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.64116"
                        y3="0.06868"
                        z3="0.10046"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0444"
                        y3="1.46688"
                        z3="0.31521"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.44121"
                        y3="-0.99201"
                        z3="0.23664"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.22584"
                        y3="-0.02699"
                        z3="-1.32484"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.72662"
                        y3="-0.17838"
                        z3="1.16687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.31829"
                        y3="1.41864"
                        z3="1.00357"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.81561"
                        y3="-0.5516"
                        z3="-0.27722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.32902"
                        y3="0.97649"
                        z3="-1.58873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36881"
                        y3="-1.54735"
                        z3="1.07034"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.75227"
                        y3="2.11345"
                        z3="0.88558"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.08038"
                        y3="1.97494"
                        z3="-0.67841"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.14333"
                        y3="-1.93244"
                        z3="-0.29694"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.56156"
                        y3="-1.31134"
                        z3="1.30436"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.39005"
                        y3="0.10755"
                        z3="-2.05643"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.61158"
                        y3="-1.0658"
                        z3="-1.47742"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.26841"
                        y3="-0.03672"
                        z3="2.1755"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.50816"
                        y3="0.6144"
                        z3="1.05605"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.79872"
                        y3="2.42431"
                        z3="1.05415"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.30724"
                        y3="0.9743"
                        z3="2.0153"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.70584"
                        y3="0.85544"
                        z3="-2.62466"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.21005"
                        y3="0.84638"
                        z3="-0.94409"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.01175"
                        y3="2.02563"
                        z3="-1.5209"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.1732"
                        y3="-1.64124"
                        z3="1.82698"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.85717"
                        y3="-1.74099"
                        z3="0.10424"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.68392"
                        y3="-2.38148"
                        z3="1.27485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" 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="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16NO2/c1-3-9(4-2)5-6-11-8(10)7-9/h3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,8,5,9,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.4,10.1/rA:27OO1N4CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;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-18512.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=000200863.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">000200863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">8 9 9 4 5 6 7 8 12 13 9 14 15 10 16 17 11 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4463 1.3786 1.1929 1.5353 1.5216 1.5435 1.5416 1.5274 1.1156 1.1229 1.532 1.1215 1.1209 1.5145 1.1189 1.1186 1.5152 1.1169 1.1187 1.1157 1.1051 1.109 1.0994 1.0982 1.1083 1.0997 1.0985</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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">8 4 4 4 5 5 6 3 3 3 8 8 12 3 3 3 9 9 14 3 3 3 10 10 16 3 3 3 11 11 18 1 1 1 4 4 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 5 6 7 6 7 7 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 4 20 21 20 21 21 2 5 5 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">116.4624 110.233 109.441 108.8366 107.9925 109.1017 111.2309 112.3978 110.6534 109.3573 110.7317 108.2952 105.1111 114.0642 110.6726 111.1137 108.6482 107.7621 104.0526 113.3128 108.2624 108.3091 110.5198 109.9002 106.2651 113.5256 108.3923 108.0469 110.2442 109.7459 106.6298 109.0567 102.1867 109.1661 112.0942 114.6058 108.9805 119.2557 115.1802 125.5564 109.7521 113.7757 114.3182 105.2194 105.0793 107.9612 109.9171 113.7834 114.2019 105.2201 105.1342 107.8618</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 13 13 13 3 3 14 14 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">4 20 21 2 5 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 1 20 21 1 20 21 1 20 21 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-50.3674 -169.1649 75.5366 177.9418 -3.007 -17.1908 -141.5596 103.1178 -135.8244 99.8068 -15.5158 102.4291 -21.9398 -137.2624 -34.6715 -157.5455 87.3736 84.8448 -38.0291 -153.1101 -154.1306 82.9955 -32.0854 -60.4088 62.5573 177.3828 179.5753 -57.4586 57.367 59.8858 -177.1481 -62.3225 -178.7769 -55.9257 59.259 -58.4559 64.3953 179.58 60.572 -176.5768 -61.3921 61.1652 173.5773 -61.534 -174.5091 -62.0971 62.7916 -59.7553 52.6567 177.5455 48.5205 -132.4969 172.4905 -8.527 -75.3492 103.6333 -179.9232 -62.3433 62.3278 58.3658 175.9457 -59.3832 -58.605 58.9748 -176.3541 -177.0443 -59.3453 65.0963 61.1299 178.8289 -56.7294 -56.0297 61.6693 -173.889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4709 LenP2D= 16586.</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= 142 RedAO= T EigKep= 3.63D-03 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 9 out of a maximum of 162</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="75">0.00287 0.00320 0.00520 0.00583 0.00764 0.00804 0.01200 0.02392 0.03311 0.03602 0.03762 0.03793 0.04479 0.04717 0.04807 0.04851 0.04992 0.05207 0.05231 0.05457 0.05766 0.05953 0.05967 0.05976 0.07853 0.08141 0.08553 0.08677 0.09007 0.09424 0.10544 0.11700 0.12394 0.12419 0.12467 0.13869 0.15335 0.15806 0.15927 0.15955 0.16001 0.16004 0.16146 0.20650 0.21938 0.22083 0.24174 0.25085 0.26338 0.27931 0.28302 0.28574 0.29745 0.30387 0.30875 0.31286 0.31412 0.31434 0.31671 0.31733 0.31807 0.31873 0.32006 0.32386 0.32697 0.32775 0.33153 0.33366 0.33752 0.33880 0.33915 0.34380 0.36531 0.46780 1.00049</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.23009042D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00119599 0.00000076</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000050 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.81076 2.65224 2.33414 2.94049 2.92562 2.94599 2.94049 2.88756 2.08058 2.08144 2.91103 2.07557 2.08669 2.89273 2.08703 2.08319 2.89385 2.08849 2.08294 2.07872 2.09062 2.08653 2.08372 2.08461 2.08669 2.08369 2.08386 2.00379 1.91169 1.91261 1.89771 1.88321 1.90618 1.95219 1.94743 1.89039 1.87600 1.95064 1.89518 1.90234 1.98543 1.90078 1.87975 1.89378 1.90278 1.89988 2.00055 1.83859 1.85562 1.94479 1.93448 1.88282 2.00624 1.84026 1.85087 1.93938 1.93570 1.88430 1.89813 1.83476 1.92194 1.92134 1.98652 1.89512 2.12459 2.00227 2.15539 1.87785 1.97144 1.97809 1.86465 1.86267 1.90233 1.87879 1.97019 1.97806 1.86402 1.86246 1.90351 -0.91043 -2.96762 1.27738 3.11691 -0.06954 -0.31356 -2.46777 1.76242 -2.37632 1.75265 -0.30035 1.76824 -0.38597 -2.43897 -0.63810 -2.75261 1.47286 1.44288 -0.67163 -2.72935 -2.71467 1.45401 -0.60371 -1.07157 1.07262 3.06809 3.13122 -1.00778 0.98770 1.03430 -3.10470 -1.10922 -3.09921 -0.95709 1.03874 -1.01397 1.12814 3.12398 1.06946 -3.07161 -1.07578 1.11398 3.11551 -1.03556 -3.04958 -1.04805 1.08406 -0.95055 1.05098 -3.10009 0.89027 -2.29707 3.00869 -0.17865 -1.20776 1.88809 3.05307 -1.17650 0.99802 0.96724 3.02086 -1.08781 -1.12974 0.92388 3.09840 3.10949 -1.12097 1.05410 1.02150 3.07423 -1.03389 -1.07456 0.97816 -3.12995</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00001 0.00003 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00000 0.00002 -0.00001 0.00007 0.00005 0.00006 0.00003 0.00000 0.00003 0.00005 -0.00010 0.00004 0.00003 0.00004 0.00005 0.00004 0.00003 0.00003 0.00004 0.00005 0.00000 0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00005 0.00002 0.00011 0.00001 -0.00006 -0.00002 0.00002 -0.00005 -0.00005 -0.00004 0.00001 0.00006 -0.00007 0.00008 -0.00007 0.00002 0.00006 -0.00011 0.00004 0.00005 -0.00003 0.00003 -0.00007 0.00003 -0.00001 0.00006 -0.00007 0.00002 -0.00006 0.00006 0.00001 0.00005 -0.00003 0.00004 0.00005 0.00001 0.00000 -0.00006 -0.00007 0.00009 0.00000 0.00000 0.00004 -0.00003 -0.00006 0.00003 0.00003 0.00001 0.00002 -0.00004 -0.00005 0.00002 0.00003 -0.00010 -0.00011 -0.00009 -0.00018 0.00012 0.00001 -0.00001 -0.00009 -0.00003 -0.00005 -0.00014 0.00007 0.00005 -0.00004 0.00007 0.00024 0.00013 0.00013 0.00030 0.00019 0.00007 0.00023 0.00012 -0.00087 -0.00083 -0.00078 -0.00099 -0.00096 -0.00091 -0.00098 -0.00094 -0.00089 -0.00162 -0.00158 -0.00154 -0.00151 -0.00147 -0.00143 -0.00155 -0.00151 -0.00147 -0.00004 -0.00001 -0.00008 -0.00008 -0.00005 -0.00012 0.00002 0.00005 -0.00002 -0.00016 0.00014 -0.00025 0.00005 -0.00023 0.00008 0.00072 0.00066 0.00071 0.00069 0.00063 0.00067 0.00060 0.00054 0.00058 0.00046 0.00042 0.00045 0.00045 0.00041 0.00044 0.00034 0.00030 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">-0.00004 0.00006 0.00007 -0.00008 -0.00007 -0.00009 -0.00004 -0.00001 0.00001 -0.00004 0.00020 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00002 0.00002 0.00009 0.00000 0.00000 0.00010 0.00006 0.00006 -0.00021 0.00011 0.00016 -0.00004 -0.00013 -0.00006 -0.00005 0.00015 0.00004 0.00000 0.00007 -0.00032 0.00007 -0.00003 0.00003 -0.00006 0.00008 -0.00003 0.00001 0.00004 0.00002 -0.00013 0.00006 -0.00002 0.00003 0.00011 0.00012 0.00001 -0.00013 -0.00011 0.00002 0.00011 -0.00003 -0.00009 -0.00007 -0.00005 0.00003 0.00014 0.00003 -0.00007 -0.00013 -0.00001 0.00005 0.00011 0.00006 -0.00006 0.00040 0.00043 0.00034 0.00020 -0.00021 -0.00027 -0.00029 -0.00029 -0.00034 -0.00036 -0.00037 -0.00014 -0.00016 -0.00017 0.00038 0.00017 0.00006 0.00042 0.00021 0.00010 0.00023 0.00002 -0.00009 -0.00007 0.00003 0.00004 -0.00011 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00019 -0.00007 -0.00009 -0.00011 0.00001 -0.00001 -0.00013 -0.00001 -0.00003 -0.00006 0.00007 -0.00008 0.00013 0.00026 0.00011 -0.00005 0.00008 -0.00007 -0.00015 -0.00056 0.00004 -0.00037 -0.00002 -0.00043 -0.00033 -0.00024 -0.00035 -0.00041 -0.00032 -0.00043 -0.00046 -0.00037 -0.00048 0.00017 0.00021 0.00016 0.00007 0.00011 0.00006 0.00001 0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">-0.00004 0.00008 0.00006 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00010 0.00000 0.00003 0.00001 0.00004 0.00004 0.00001 0.00003 0.00005 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00011 0.00010 0.00001 0.00004 0.00004 0.00008 -0.00026 0.00006 0.00012 -0.00003 -0.00007 -0.00012 0.00004 0.00008 0.00006 0.00006 -0.00004 -0.00028 0.00013 -0.00006 0.00006 -0.00013 0.00011 -0.00005 0.00008 -0.00003 0.00003 -0.00019 0.00013 -0.00002 0.00007 0.00008 0.00016 0.00006 -0.00012 -0.00012 -0.00004 0.00003 0.00005 -0.00009 -0.00007 -0.00001 0.00001 0.00007 0.00006 -0.00005 -0.00012 0.00002 0.00001 0.00005 0.00007 -0.00003 0.00030 0.00032 0.00025 0.00002 -0.00009 -0.00025 -0.00029 -0.00039 -0.00037 -0.00041 -0.00050 -0.00007 -0.00011 -0.00021 0.00045 0.00041 0.00019 0.00055 0.00050 0.00029 0.00030 0.00025 0.00004 -0.00094 -0.00080 -0.00075 -0.00110 -0.00096 -0.00090 -0.00106 -0.00092 -0.00087 -0.00181 -0.00165 -0.00163 -0.00162 -0.00146 -0.00144 -0.00168 -0.00152 -0.00150 -0.00011 0.00006 -0.00016 0.00004 0.00021 -0.00001 -0.00003 0.00013 -0.00009 -0.00031 -0.00042 -0.00021 -0.00032 -0.00024 -0.00035 0.00039 0.00043 0.00036 0.00027 0.00031 0.00024 0.00013 0.00017 0.00011 0.00064 0.00064 0.00061 0.00052 0.00052 0.00050 0.00035 0.00035 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.81072 2.65232 2.33420 2.94048 2.92561 2.94595 2.94049 2.88754 2.08062 2.08145 2.91113 2.07557 2.08672 2.89274 2.08707 2.08323 2.89386 2.08852 2.08299 2.07875 2.09061 2.08652 2.08372 2.08460 2.08668 2.08370 2.08384 2.00390 1.91180 1.91262 1.89774 1.88325 1.90626 1.95193 1.94749 1.89051 1.87597 1.95057 1.89506 1.90237 1.98551 1.90084 1.87982 1.89374 1.90250 1.90000 2.00049 1.83865 1.85549 1.94490 1.93444 1.88289 2.00621 1.84029 1.85069 1.93950 1.93569 1.88438 1.89820 1.83492 1.92200 1.92122 1.98640 1.89508 2.12463 2.00232 2.15530 1.87778 1.97143 1.97810 1.86472 1.86272 1.90228 1.87867 1.97020 1.97807 1.86407 1.86253 1.90348 -0.91013 -2.96730 1.27762 3.11693 -0.06963 -0.31381 -2.46806 1.76203 -2.37670 1.75224 -0.30085 1.76816 -0.38609 -2.43918 -0.63765 -2.75220 1.47305 1.44343 -0.67113 -2.72906 -2.71437 1.45426 -0.60367 -1.07251 1.07182 3.06735 3.13012 -1.00873 0.98679 1.03323 -3.10562 -1.11009 -3.10102 -0.95875 1.03710 -1.01559 1.12669 3.12254 1.06778 -3.07313 -1.07728 1.11387 3.11556 -1.03573 -3.04954 -1.04784 1.08405 -0.95058 1.05112 -3.10017 0.88996 -2.29749 3.00847 -0.17897 -1.20800 1.88774 3.05345 -1.17607 0.99838 0.96751 3.02117 -1.08756 -1.12960 0.92406 3.09851 3.11012 -1.12033 1.05471 1.02202 3.07475 -1.03339 -1.07421 0.97852 -3.12962</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">0.000054 0.000012 0.004415 0.001196</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">-1.880570e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">8 9 9 4 5 6 7 8 12 13 9 14 15 10 16 17 11 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4874 1.4035 1.2352 1.556 1.5482 1.5589 1.556 1.528 1.101 1.1014 1.5405 1.0983 1.1042 1.5308 1.1044 1.1024 1.5314 1.1052 1.1022 1.1 1.1063 1.1041 1.1027 1.1031 1.1042 1.1026 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">8 4 4 4 5 5 6 3 3 3 8 8 12 3 3 3 9 9 14 3 3 3 10 10 16 3 3 3 11 11 18 1 1 1 4 4 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 5 6 7 6 7 7 8 12 13 12 13 13 9 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 4 20 21 20 21 21 2 5 5 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">114.8088 109.532 109.5846 108.7306 107.9001 109.2163 111.8523 111.5794 108.3111 107.4867 111.7635 108.5861 108.9958 113.7568 108.9069 107.702 108.5056 109.0211 108.8549 114.6233 105.3433 106.3193 111.428 110.8377 107.8775 114.9492 105.4392 106.0473 111.1181 110.9076 107.9626 108.7548 105.1242 110.1191 110.0844 113.8191 108.5824 121.7302 114.7216 123.4948 107.5927 112.9554 113.3363 106.8363 106.7229 108.9954 107.6465 112.8835 113.3344 106.8005 106.711 109.063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 12 12 12 13 13 13 3 3 14 14 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">4 20 21 2 5 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 1 20 21 1 20 21 1 20 21 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-52.1636 -170.0321 73.1882 178.5856 -3.9842 -17.9656 -141.3928 100.979 -136.1533 100.4194 -17.2087 101.3126 -22.1147 -139.7428 -36.5606 -157.7131 84.3886 82.6708 -38.4817 -156.38 -155.539 83.3085 -34.5899 -61.3964 61.4566 175.7889 179.4056 -57.7414 56.5909 59.2609 -177.886 -63.5538 -177.5714 -54.8375 59.5154 -58.0961 64.6378 178.9907 61.2756 -175.9904 -61.6376 63.8262 178.5053 -59.3335 -174.7282 -60.0491 62.1122 -54.4622 60.2168 -177.6219 51.0087 -131.6122 172.385 -10.236 -69.1995 108.1796 174.9278 -67.4085 57.1821 55.4189 173.0826 -62.3268 -64.7291 52.9347 177.5253 178.1606 -64.2267 60.3955 58.5278 176.1405 -59.2374 -61.568 56.0446</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.242137"
                                 y3="0.680466"
                                 z3="0.170822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.522973"
                                 y3="-1.186797"
                                 z3="-0.997794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.64116"
                                 y3="0.068679"
                                 z3="0.10046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.044404"
                                 y3="1.466878"
                                 z3="0.315212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.441209"
                                 y3="-0.992014"
                                 z3="0.236637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.225838"
                                 y3="-0.026989"
                                 z3="-1.324843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.726619"
                                 y3="-0.17838"
                                 z3="1.166869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.318289"
                                 y3="1.418637"
                                 z3="1.003568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.815608"
                                 y3="-0.551602"
                                 z3="-0.277216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.329024"
                                 y3="0.976491"
                                 z3="-1.588725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.368809"
                                 y3="-1.547346"
                                 z3="1.070343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.752272"
                                 y3="2.113451"
                                 z3="0.88558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.080382"
                                 y3="1.974937"
                                 z3="-0.678409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.143333"
                                 y3="-1.932442"
                                 z3="-0.296939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.561563"
                                 y3="-1.311344"
                                 z3="1.30436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.390045"
                                 y3="0.10755"
                                 z3="-2.056431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.611575"
                                 y3="-1.065799"
                                 z3="-1.477421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.268406"
                                 y3="-0.036715"
                                 z3="2.1755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.508161"
                                 y3="0.614398"
                                 z3="1.056046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.798721"
                                 y3="2.424315"
                                 z3="1.054151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.307236"
                                 y3="0.974296"
                                 z3="2.0153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.705842"
                                 y3="0.855435"
                                 z3="-2.624658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.210052"
                                 y3="0.846378"
                                 z3="-0.94409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.011755"
                                 y3="2.025628"
                                 z3="-1.520898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.173199"
                                 y3="-1.641239"
                                 z3="1.82698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.857171"
                                 y3="-1.740992"
                                 z3="0.104241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.683919"
                                 y3="-2.381482"
                                 z3="1.274854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" 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="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16NO2/c1-3-9(4-2)5-6-11-8(10)7-9/h3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,8,5,9,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.4,10.1/rA:27OO1N4CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5618906 0.7836423 0.7509908</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                     </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="142">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="142">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">1.13239 0.85923 0.95919 0.86641 1.18863 1.06888 1.17675 0.35795 0.20204 0.33533 1.13251 0.85910 0.98470 0.83383 1.18960 1.18429 1.01903 0.30406 0.33220 0.26863 1.15949 0.83076 0.83218 0.78017 0.99362 0.98305 1.00847 0.18047 0.14338 0.15932 1.17433 0.81418 0.73509 0.64257 0.90695 0.75017 0.97187 0.10268 0.06522 0.20642 1.17430 0.81410 0.73358 0.68302 0.81145 0.85434 0.97984 0.07983 0.13964 0.23712 1.17439 0.81413 0.73595 0.64223 0.92535 0.95975 0.72176 0.13706 0.17495 0.05385 1.17439 0.81413 0.73672 0.63890 0.83450 0.94507 0.82767 0.12074 0.11937 0.12650 1.17435 0.81417 0.74532 0.64214 0.80765 0.92582 0.87980 0.07268 0.17686 0.09006 1.17445 0.81398 0.79751 0.20538 0.88354 0.81346 0.81154 0.12865 0.06846 0.09446 1.17415 0.81438 0.72059 0.71338 0.89273 0.90526 0.94805 0.13712 0.15515 0.23759 1.17414 0.81438 0.72062 0.71440 0.93015 0.86719 0.94914 0.19435 0.11139 0.23027 0.50212 0.21213 0.49964 0.20674 0.49581 0.18925 0.49740 0.19798 0.50313 0.20736 0.50509 0.22429 0.50549 0.22190 0.50495 0.22419 0.49943 0.20495 0.51068 0.25133 0.49879 0.21743 0.51056 0.24386 0.51114 0.23850 0.49919 0.22001 0.50992 0.24161 0.51119 0.22950</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.2090 1.7745 2.6780</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8924</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.7196 -54.7731 -55.6040</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7247 6.3536 -2.0518</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0207 2.9258 2.0949 4.7247 6.3536 -2.0518</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.2604 7.4201 0.0932 3.2152 4.2387 14.4796 -5.8514 3.0045 8.7041 2.6477</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1306.7603 -482.5037 -426.2961 6.7542 22.4907 4.7237 16.5008 16.7955 7.2829 -289.6721 -260.8153 -156.8829 -16.5970 12.1282 2.5444</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.277304"
                                 y3="0.691902"
                                 z3="0.148461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.5116"
                                 y3="-1.240107"
                                 z3="-1.089028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.645911"
                                 y3="0.074967"
                                 z3="0.096992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.034478"
                                 y3="1.487393"
                                 z3="0.32605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.462973"
                                 y3="-0.997052"
                                 z3="0.231117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.227191"
                                 y3="-0.014955"
                                 z3="-1.346737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.736693"
                                 y3="-0.178528"
                                 z3="1.177362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.318027"
                                 y3="1.406473"
                                 z3="1.032488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.828302"
                                 y3="-0.550603"
                                 z3="-0.325259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.354585"
                                 y3="0.977147"
                                 z3="-1.643308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.394707"
                                 y3="-1.560085"
                                 z3="1.119196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.758131"
                                 y3="2.089072"
                                 z3="0.897448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.113224"
                                 y3="1.948516"
                                 z3="-0.663263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.148225"
                                 y3="-1.903474"
                                 z3="-0.303388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.571901"
                                 y3="-1.235052"
                                 z3="1.303877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.365076"
                                 y3="0.141184"
                                 z3="-2.019122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.574157"
                                 y3="-1.053183"
                                 z3="-1.476852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.232595"
                                 y3="-0.01811"
                                 z3="2.147714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.485645"
                                 y3="0.619662"
                                 z3="1.047325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.739625"
                                 y3="2.414718"
                                 z3="1.157886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.275918"
                                 y3="0.916214"
                                 z3="2.023342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.613912"
                                 y3="0.877921"
                                 z3="-2.711968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.273449"
                                 y3="0.767638"
                                 z3="-1.070903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.064072"
                                 y3="2.029272"
                                 z3="-1.483541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.117869"
                                 y3="-1.621725"
                                 z3="1.951393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.963983"
                                 y3="-1.725065"
                                 z3="0.189399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.681445"
                                 y3="-2.389743"
                                 z3="1.256819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16NO2/c1-3-9(4-2)5-6-11-8(10)7-9/h3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,8,5,9,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.4,10.1/rA:27OO1N4CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.306281 0.000000 2.988050 3.620212 0.000000 2.451261 3.990516 1.556042 0.000000 2.480160 2.449231 1.548172 2.535535 0.000000 3.875144 3.942837 1.558950 2.545158 2.512129 0.000000 4.234201 4.930666 1.556042 2.529340 2.530592 2.580198 0.000000 1.487390 3.595808 2.550513 1.528029 2.673995 3.762885 3.444493 0.000000 1.403507 1.235174 2.586767 2.836826 1.540452 3.265941 3.886579 2.435982 0.000000 4.974555 5.376170 2.600412 3.085712 3.917852 1.530764 3.110234 4.564240 4.644117 0.000000 5.276500 5.389850 2.603187 3.935338 3.045000 3.135497 1.531360 4.753144 4.575948 3.751078 0.000000 3.424460 5.071554 2.170240 1.100993 3.385151 3.111802 2.485547 2.189659 3.892625 3.200076 4.005483 0.000000 2.630821 4.012580 2.159735 1.101449 3.098162 2.473674 3.366661 2.149636 3.049809 2.827388 4.666599 1.792996 0.000000 3.387199 2.577369 2.169143 3.453629 1.098345 2.558681 2.953130 3.756162 2.157173 4.044431 2.933967 4.266603 3.868922 0.000000 2.820733 3.080333 2.157728 2.955596 1.104230 3.427991 2.542019 2.758262 2.168201 4.705747 2.990070 3.603327 3.770296 1.791533 0.000000 3.461773 3.323898 2.135694 2.724226 2.654208 1.104411 3.493002 3.707576 2.856335 2.190484 4.106428 3.529184 2.309453 2.718059 3.716756 0.000000 4.529979 4.108376 2.147405 3.474996 2.658986 1.102376 2.799338 4.550981 3.627048 2.181517 2.769426 4.022060 3.538273 2.250914 3.517257 1.783941 0.000000 4.101283 5.097919 2.135023 2.649620 2.739822 3.494456 1.105184 3.127114 3.970924 4.076916 2.187701 2.495695 3.685164 3.386614 2.334355 4.259165 3.784907 0.000000 4.847562 5.744145 2.141132 2.698410 3.460391 2.778124 1.102245 3.884226 4.675857 2.717440 2.182826 2.272869 3.383206 3.889461 3.585299 3.758836 3.162387 1.785425 0.000000 2.067882 4.359165 3.505811 2.167792 3.758845 4.580223 4.337060 1.100012 3.316733 5.164867 5.735264 2.532322 2.485782 4.828525 3.834803 4.437579 5.472598 3.966422 4.592097 0.000000 2.137351 3.982898 2.848148 2.219050 2.744729 4.300007 3.315112 1.106309 2.823580 5.160290 4.519184 2.603956 3.104087 3.825702 2.375124 4.431145 4.924714 2.679752 3.897424 1.791523 0.000000 5.669272 5.778481 3.522501 4.031685 4.652364 2.141046 4.124619 5.455315 5.241214 1.104142 4.546398 4.235410 3.575001 4.600741 5.544463 2.465782 2.517094 5.131024 3.770336 6.024184 6.128246 0.000000 5.683612 6.123574 2.957656 3.600064 4.332463 2.208101 2.882975 5.090582 5.321805 1.102658 3.314666 3.456504 3.609737 4.408148 4.943386 3.122531 2.523446 3.891269 2.264823 5.728114 5.503923 1.772074 0.000000 4.826959 5.637487 2.885927 2.772635 4.299378 2.213132 3.473034 4.261089 4.811232 1.103127 4.446014 2.716278 2.328088 4.664066 5.037248 2.595827 3.121153 4.250781 2.927457 4.646915 4.969171 1.771148 1.795713 0.000000 6.140955 6.409424 3.525358 4.670724 4.021442 4.127231 2.142333 5.448995 5.549329 4.500958 1.104226 4.522077 5.479326 3.978792 3.766059 5.143025 3.802520 2.482817 2.498172 6.365358 5.074611 5.314992 3.855844 5.122406 0.000000 5.771870 5.643719 2.936343 4.349777 3.503679 2.881082 2.207733 5.371493 4.960869 3.321465 1.102640 4.462595 4.867384 3.156027 3.739606 3.887771 2.271439 3.121921 2.542161 6.340323 5.321321 3.913568 2.810284 4.207566 1.771717 0.000000 5.137770 4.940272 2.914160 4.314049 2.755028 3.553093 2.213332 4.843389 4.266583 4.494420 1.102731 4.587095 5.072282 2.453242 2.532409 4.343986 3.044809 2.572898 3.122042 5.898844 4.501434 5.224787 4.233418 5.213797 1.770762 1.796131 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5078207 0.7655612 0.7421206</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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4703 LenP2D= 16557.</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= 142 RedAO= T EigKep= 3.83D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27.</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">-518.438017570037</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.510595519237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072577949200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.572344158193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061748638955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.122460167722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.449883990471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.673510002567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.551049834845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.697321237786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023811235219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707179379467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009858141681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707839577305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000660197838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707847028065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007450760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707880804747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033776682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707881111626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707880946486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707881218131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707881228366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707881228689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707881228727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.707881228727</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">-518.707881229</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">5.164729042039e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.592139841555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.577497222079e+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=53089613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80800 IEndB=       80800 NGot=   939524096 MDV=   887896516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896516 LenY=   887875911</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=  10153 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">-2.83622750e+00 6.98139131e-01 1.05358935e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013254034 0.005720552 -0.002979871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037080896 -0.047044890 -0.043170971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002714259 0.001352149 0.002785643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137895 0.028497840 -0.003731482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005809880 -0.028281184 0.006623231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000560870 -0.010044110 -0.016922560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012811477 0.008115522 0.012209855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002492662 0.014142913 0.008805354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031559198 0.026823740 0.026077745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011541843 0.006757943 -0.008013242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009324420 -0.011973478 0.003054115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002721679 -0.009311376 -0.002267211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000299127 -0.010190580 0.008741372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001968053 0.014105050 0.001927075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003461040 0.008951017 -0.005993958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003013237 -0.000311703 0.009637993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005134491 0.008392097 0.004640894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001596908 0.000450498 -0.008879606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009641514 -0.005309826 -0.001125285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011596259 -0.005033534 0.003386028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003383551 0.001875918 0.002221872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003435096 -0.002356404 0.001896700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001447755 -0.001526598 0.001814582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002646155 0.002839404 0.001382132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002499214 0.003593307 -0.000285258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001037508 0.001059656 -0.002156367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003733811 -0.001293922 0.000321223</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047044890</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012489798</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718696869066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718710870020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014000954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718710866551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718710883114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718710900612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718710901487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718710901527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718710901529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-518.718710902</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.161936592902e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.578575418697e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.511888804894e+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=53089613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80800 IEndB=       80800 NGot=   939524096 MDV=   887896516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896516 LenY=   887875911</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=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="142">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-18.964920 -18.917309 -14.303012 -10.191098 -10.136476 -10.134100 -10.133608 -10.128246 -10.123891 -10.058581 -10.056592 -1.168486 -1.104684 -1.092729 -0.894981 -0.883589 -0.882160 -0.823912 -0.781023 -0.765085 -0.714629 -0.668636 -0.664344 -0.653535 -0.636368 -0.605810 -0.588353 -0.583469 -0.561758 -0.555945 -0.553904 -0.536660 -0.519920 -0.517356 -0.513981 -0.507779 -0.502060 -0.491455 -0.486564 -0.480551 -0.455696 -0.411880 -0.380974 -0.217323 -0.144321 -0.117815 -0.115222 -0.107765 -0.100910 -0.099239 -0.081627 -0.076363 -0.064730 -0.051985 -0.044320 -0.029313 -0.024114 -0.015823 -0.009073 -0.004910 0.002287 0.017907 0.021283 0.030346 0.035721 0.036042 0.047217 0.053039 0.062770 0.076974 0.097590 0.104401 0.116050 0.129690 0.136438 0.137392 0.145656 0.161596 0.162325 0.177881 0.180920 0.195099 0.208945 0.212724 0.229718 0.246235 0.262555 0.268512 0.294056 0.311988 0.324272 0.344407 0.351501 0.389565 0.401478 0.499389 0.539413 0.552914 0.573069 0.612773 0.645204 0.649910 0.697235 0.715197 0.725648 0.740116 0.757136 0.775685 0.803157 0.821804 0.838698 0.860480 0.873800 0.885349 0.927051 0.945507 0.948748 0.965171 0.971265 0.994442 1.008903 1.013322 1.026007 1.054094 1.101410 1.128146 1.184921 1.253249 1.424823 1.508754 1.595503 22.219393 22.319207 22.338795 22.378955 22.395579 22.437866 22.463116 22.469643 31.286731 41.337981 41.390504</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">29.115193 29.116479 22.050082 15.956084 15.955421 15.956748 15.957566 15.957975 15.957929 15.956123 15.956144 2.438084 2.401080 2.171014 1.560539 1.416870 1.498182 1.578422 1.631072 1.379172 1.516865 1.451082 1.399382 1.289697 1.327142 1.224564 1.147480 1.336676 1.274968 1.329932 1.236681 1.464210 1.644156 1.431303 1.705670 1.310852 1.404728 1.184861 1.194373 1.130121 2.225845 2.407910 2.448153 2.305776 2.184144 1.916059 1.745365 1.787739 1.867709 1.333927 1.349053 1.290189 1.191487 1.191809 1.286128 1.518232 1.635536 1.196358 1.473650 1.340244 1.246274 1.397520 1.160908 1.500149 1.414400 1.485658 1.424176 1.234241 1.181747 1.598031 1.474828 1.622207 1.328024 1.384449 1.600876 1.968180 1.763313 1.840672 2.175876 1.472490 1.863087 1.833799 1.520894 1.673814 1.787859 2.166967 1.689773 1.829612 1.879268 1.910664 1.934841 1.739367 2.888064 1.607172 2.235363 2.420148 2.269445 2.582173 2.446808 2.444012 2.639147 2.666912 2.912320 2.809990 2.834611 2.756145 2.918499 2.899208 3.025444 2.976394 2.951249 2.866366 2.760055 2.626102 2.593291 2.651738 2.687293 2.636519 2.632454 2.656984 2.796201 2.666958 2.648537 2.663914 2.790795 2.870176 2.748124 3.054958 4.295069 4.949174 5.258021 57.403247 57.397335 57.407525 57.409070 57.390951 57.389788 57.383268 57.382471 80.068501 105.849655 105.841190</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.161936592902D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1161.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 16:40:03 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.146794 -0.107946 -0.070909 -0.369483 -0.507210 -0.339412 -0.337980 -0.328859 0.208567 -0.698390 -0.706028 0.285756 0.293615 0.314941 0.304628 0.289507 0.270624 0.272607 0.270854 0.295623 0.237984 0.283778 0.245583 0.250363 0.280801 0.248468 0.259312</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="38">-10.13410 -10.13361 -10.12825 -10.12389 -10.05858 -10.05659 -1.16849 -1.10468 -1.09273 -0.89498 -0.88359 -0.88216 -0.82391 -0.78102 -0.76509 -0.71463 -0.66864 -0.66434 -0.65353 -0.63637 -0.60581 -0.58835 -0.58347 -0.56176 -0.55594 -0.55390 -0.53666 -0.51992 -0.51736 -0.51398 -0.50778 -0.50206 -0.49146 -0.48656 -0.48055 -0.45570 -0.41188 -0.38097</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.21732 -0.14432 -0.11782 -0.11522 -0.10777 -0.10091 -0.09924 -0.08163 -0.07636 -0.06473 -0.05198 -0.04432 -0.02931 -0.02411 -0.01582 -0.00907 -0.00491 0.00229 0.01791 0.02128 0.03035 0.03572 0.03604 0.04722 0.05304 0.06277 0.07697 0.09759 0.10440 0.11605 0.12969 0.13644 0.13739 0.14566 0.16160 0.16233 0.17788 0.18092 0.19510 0.20895 0.21272 0.22972 0.24624 0.26255 0.26851 0.29406 0.31199 0.32427 0.34441 0.35150 0.38956 0.40148 0.49939 0.53941 0.55291 0.57307 0.61277 0.64520 0.64991 0.69724 0.71520 0.72565 0.74012 0.75714 0.77569 0.80316 0.82180 0.83870 0.86048 0.87380 0.88535 0.92705 0.94551 0.94875 0.96517 0.97126 0.99444 1.00890 1.01332 1.02601 1.05409 1.10141 1.12815 1.18492 1.25325 1.42482 1.50875 1.59550 22.21939 22.31921 22.33880 22.37896 22.39558 22.43787 22.46312 22.46964 31.28673 41.33798 41.39050</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="142">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="142">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="142">-18.96492 -18.91731 -14.30301 -10.19110 -10.13648 -10.13410 -10.13361 -10.12825 -10.12389 -10.05858 -10.05659 -1.16849 -1.10468 -1.09273 -0.89498 -0.88359 -0.88216 -0.82391 -0.78102 -0.76509 -0.71463 -0.66864 -0.66434 -0.65353 -0.63637 -0.60581 -0.58835 -0.58347 -0.56176 -0.55594 -0.55390 -0.53666 -0.51992 -0.51736 -0.51398 -0.50778 -0.50206 -0.49146 -0.48656 -0.48055 -0.45570 -0.41188 -0.38097 -0.21732 -0.14432 -0.11782 -0.11522 -0.10777 -0.10091 -0.09924 -0.08163 -0.07636 -0.06473 -0.05198 -0.04432 -0.02931 -0.02411 -0.01582 -0.00907 -0.00491 0.00229 0.01791 0.02128 0.03035 0.03572 0.03604 0.04722 0.05304 0.06277 0.07697 0.09759 0.10440 0.11605 0.12969 0.13644 0.13739 0.14566 0.16160 0.16233 0.17788 0.18092 0.19510 0.20895 0.21272 0.22972 0.24624 0.26255 0.26851 0.29406 0.31199 0.32427 0.34441 0.35150 0.38956 0.40148 0.49939 0.53941 0.55291 0.57307 0.61277 0.64520 0.64991 0.69724 0.71520 0.72565 0.74012 0.75714 0.77569 0.80316 0.82180 0.83870 0.86048 0.87380 0.88535 0.92705 0.94551 0.94875 0.96517 0.97126 0.99444 1.00890 1.01332 1.02601 1.05409 1.10141 1.12815 1.18492 1.25325 1.42482 1.50875 1.59550 22.21939 22.31921 22.33880 22.37896 22.39558 22.43787 22.46312 22.46964 31.28673 41.33798 41.39050</array>
                        <matrix cols="142"
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                                dictRef="g:orbitalcoeff"
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                           <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>
                        </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="142">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="142">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="142">1.13247 0.85917 0.96342 0.88386 1.17502 1.06519 1.15732 0.35982 0.22490 0.33615 1.13260 0.85903 0.98865 0.85645 1.19275 1.15435 1.00724 0.33003 0.33601 0.27966 1.15955 0.83072 0.83237 0.79441 0.98250 0.97415 1.00155 0.19171 0.15886 0.17093 1.17435 0.81414 0.74004 0.63647 0.90563 0.74519 0.97695 0.10510 0.06579 0.21073 1.17433 0.81406 0.73918 0.67408 0.80387 0.85241 0.98217 0.07776 0.13818 0.23277 1.17441 0.81410 0.73900 0.64257 0.92994 0.96186 0.71140 0.13340 0.17476 0.05048 1.17441 0.81411 0.73955 0.64059 0.83727 0.94605 0.81948 0.11788 0.12590 0.11798 1.17438 0.81415 0.74583 0.64850 0.79810 0.93637 0.86647 0.06930 0.18129 0.07988 1.17455 0.81400 0.79759 0.23676 0.86377 0.79896 0.79855 0.12669 0.07173 0.09258 1.17417 0.81439 0.72151 0.71663 0.88691 0.90122 0.94697 0.13464 0.15368 0.23185 1.17417 0.81439 0.72168 0.71719 0.92619 0.85944 0.94993 0.18497 0.11045 0.22706 0.50841 0.20644 0.50819 0.19294 0.50537 0.18260 0.50537 0.19270 0.51035 0.20559 0.51212 0.21599 0.51182 0.22386 0.51197 0.21420 0.50511 0.19424 0.50940 0.25545 0.50097 0.21797 0.50872 0.24794 0.50911 0.24503 0.50113 0.22173 0.50813 0.24570 0.50920 0.23619</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.157314 -0.136757 -0.096772 -0.374390 -0.488811 -0.331932 -0.333202 -0.314259 0.224820 -0.681976 -0.685467 0.285148 0.298876 0.312035 0.301926 0.284060 0.271882 0.264323 0.273824 0.300657 0.235149 0.281062 0.243336 0.245859 0.277145 0.246175 0.254605</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.83369915e+00 7.63441562e-01 1.12896659e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.2025 1.9405 2.8695</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9923</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7580 6.5586 -1.8948</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.9989 2.6099 2.3891 4.7580 6.5586 -1.8948</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.0158 8.9317 3.1180 2.6621 3.7626 15.6627 -6.8267 4.3114 10.3945 2.7502</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1322.7344 -487.9390 -446.4232 7.4183 27.7838 6.0448 18.2894 22.8083 4.9960 -296.1462 -268.4819 -161.0934 -17.2659 14.6433 5.2995</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.074E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.794E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.7165946,1.9403829,1.7762117,3.5374684,4.8761881,-1.4087186</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.6312226 0.7326906 1.1544666</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.27730382"
                        y3="0.69190169"
                        z3="0.1484606">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008125 0.000011191 0.000017405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012326 -0.000044666 -0.000047501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000034278 0.000003609 0.000002319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000022478 -0.000026973 0.000010297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000066334 -0.000015519 -0.000023300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006107 0.000017209 0.000007998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001828 -0.000018865 0.000017071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000042339 -0.000016033 -0.000037195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004000 0.000015578 0.000021052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029941 0.000005839 0.000014304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007345 -0.000013107 -0.000014835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000468 0.000015938 0.000013951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000017611 -0.000000511 -0.000006525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002052 -0.000001338 -0.000019235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000032082 0.000002205 0.000005598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008643 0.000006280 -0.000009823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016413 -0.000017753 0.000019698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023688 -0.000004191 0.000010867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003040 0.000027991 -0.000010108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006317 0.000012208 0.000001414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000097 0.000003088 -0.000005712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000596 0.000002136 0.000007892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002391 0.000012204 0.000016032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010766 -0.000001506 0.000010281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005191 0.000017613 0.000005483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000455 -0.000002676 -0.000004464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000014936 0.000010050 -0.000002963</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.51159988"
                        y3="-1.24010667"
                        z3="-1.08902849"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.64591076"
                        y3="0.07496698"
                        z3="0.09699153"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.03447794"
                        y3="1.4873934"
                        z3="0.32605001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.46297287"
                        y3="-0.99705195"
                        z3="0.23111675"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.22719098"
                        y3="-0.01495493"
                        z3="-1.34673664"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.73669332"
                        y3="-0.17852769"
                        z3="1.17736203"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.31802717"
                        y3="1.40647336"
                        z3="1.03248813"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.82830174"
                        y3="-0.55060347"
                        z3="-0.32525899"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35458528"
                        y3="0.97714746"
                        z3="-1.64330824"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3947066"
                        y3="-1.56008451"
                        z3="1.11919593"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.75813066"
                        y3="2.08907164"
                        z3="0.89744824"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.11322363"
                        y3="1.94851571"
                        z3="-0.66326333"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.14822491"
                        y3="-1.90347357"
                        z3="-0.30338755"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.57190138"
                        y3="-1.23505179"
                        z3="1.30387729"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.36507591"
                        y3="0.14118379"
                        z3="-2.01912212"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.57415662"
                        y3="-1.05318296"
                        z3="-1.47685231"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.23259542"
                        y3="-0.01811005"
                        z3="2.14771356"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.48564498"
                        y3="0.61966158"
                        z3="1.04732467"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.73962477"
                        y3="2.41471846"
                        z3="1.15788611"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.27591843"
                        y3="0.91621369"
                        z3="2.02334181"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.61391154"
                        y3="0.87792104"
                        z3="-2.71196803"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.2734495"
                        y3="0.76763771"
                        z3="-1.07090293"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.06407246"
                        y3="2.0292724"
                        z3="-1.48354073"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.11786917"
                        y3="-1.62172544"
                        z3="1.95139311"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.96398271"
                        y3="-1.72506453"
                        z3="0.18939946"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.68144473"
                        y3="-2.38974335"
                        z3="1.25681915"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" 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/C8H16NO2/c1-3-9(4-2)5-6-11-8(10)7-9/h3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,8,5,9,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.4,10.1/rA:27OO1N4CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200863</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H16NO2)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.2773"
                        y3="0.6919"
                        z3="0.14846"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.5116"
                        y3="-1.24011"
                        z3="-1.08903"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.64591"
                        y3="0.07497"
                        z3="0.09699"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.03448"
                        y3="1.48739"
                        z3="0.32605"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.46297"
                        y3="-0.99705"
                        z3="0.23112"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.22719"
                        y3="-0.01496"
                        z3="-1.34674"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.73669"
                        y3="-0.17853"
                        z3="1.17736"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.31803"
                        y3="1.40647"
                        z3="1.03249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8283"
                        y3="-0.5506"
                        z3="-0.32526"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.35459"
                        y3="0.97715"
                        z3="-1.64331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.39471"
                        y3="-1.56009"
                        z3="1.1192"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.75813"
                        y3="2.08907"
                        z3="0.89745"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.11322"
                        y3="1.94852"
                        z3="-0.66326"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.14823"
                        y3="-1.90347"
                        z3="-0.30339"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.5719"
                        y3="-1.23505"
                        z3="1.30388"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.36508"
                        y3="0.14118"
                        z3="-2.01912"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.57416"
                        y3="-1.05318"
                        z3="-1.47685"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2326"
                        y3="-0.01811"
                        z3="2.14771"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.48565"
                        y3="0.61966"
                        z3="1.04733"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.73963"
                        y3="2.41472"
                        z3="1.15789"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.27592"
                        y3="0.91621"
                        z3="2.02334"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.61391"
                        y3="0.87792"
                        z3="-2.71197"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.27345"
                        y3="0.76764"
                        z3="-1.0709"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.06407"
                        y3="2.02927"
                        z3="-1.48354"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.11787"
                        y3="-1.62173"
                        z3="1.95139"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.96398"
                        y3="-1.72507"
                        z3="0.1894"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.68145"
                        y3="-2.38974"
                        z3="1.25682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.09109999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16NO2/c1-3-9(4-2)5-6-11-8(10)7-9/h3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,8,5,9,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.4,10.1/rA:27OO1N4CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;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-9009.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=000200863-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">000200863</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000337 0.000096 0.024205 0.007932</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">-5.264446e-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">692.4741664828</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">43</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.277304"
                                 y3="0.691902"
                                 z3="0.148461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.5116"
                                 y3="-1.240107"
                                 z3="-1.089028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.645911"
                                 y3="0.074967"
                                 z3="0.096992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.034478"
                                 y3="1.487393"
                                 z3="0.32605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.462973"
                                 y3="-0.997052"
                                 z3="0.231117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.227191"
                                 y3="-0.014955"
                                 z3="-1.346737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.736693"
                                 y3="-0.178528"
                                 z3="1.177362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.318027"
                                 y3="1.406473"
                                 z3="1.032488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.828302"
                                 y3="-0.550603"
                                 z3="-0.325259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.354585"
                                 y3="0.977147"
                                 z3="-1.643308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.394707"
                                 y3="-1.560085"
                                 z3="1.119196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.758131"
                                 y3="2.089072"
                                 z3="0.897448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.113224"
                                 y3="1.948516"
                                 z3="-0.663263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.148225"
                                 y3="-1.903474"
                                 z3="-0.303388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.571901"
                                 y3="-1.235052"
                                 z3="1.303877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.365076"
                                 y3="0.141184"
                                 z3="-2.019122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.574157"
                                 y3="-1.053183"
                                 z3="-1.476852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.232595"
                                 y3="-0.01811"
                                 z3="2.147714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.485645"
                                 y3="0.619662"
                                 z3="1.047325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.739625"
                                 y3="2.414718"
                                 z3="1.157886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.275918"
                                 y3="0.916214"
                                 z3="2.023342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.613912"
                                 y3="0.877921"
                                 z3="-2.711968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.273449"
                                 y3="0.767638"
                                 z3="-1.070903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.064072"
                                 y3="2.029272"
                                 z3="-1.483541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.117869"
                                 y3="-1.621725"
                                 z3="1.951393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.963983"
                                 y3="-1.725065"
                                 z3="0.189399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.681445"
                                 y3="-2.389743"
                                 z3="1.256819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16NO2/c1-3-9(4-2)5-6-11-8(10)7-9/h3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,8,5,9,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.4,10.1/rA:27OO1N4CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.306281 0.000000 2.988050 3.620213 0.000000 2.451261 3.990516 1.556041 0.000000 2.480160 2.449231 1.548172 2.535535 0.000000 3.875145 3.942838 1.558950 2.545158 2.512129 0.000000 4.234201 4.930666 1.556041 2.529340 2.530591 2.580198 0.000000 1.487390 3.595808 2.550512 1.528029 2.673994 3.762885 3.444493 0.000000 1.403507 1.235174 2.586767 2.836826 1.540453 3.265941 3.886579 2.435981 0.000000 4.974555 5.376169 2.600411 3.085712 3.917852 1.530764 3.110234 4.564240 4.644116 0.000000 5.276501 5.389850 2.603187 3.935338 3.045000 3.135498 1.531361 4.753144 4.575949 3.751078 0.000000 3.424461 5.071554 2.170240 1.100994 3.385152 3.111802 2.485547 2.189660 3.892625 3.200076 4.005484 0.000000 2.630821 4.012580 2.159736 1.101449 3.098162 2.473675 3.366661 2.149635 3.049809 2.827389 4.666600 1.792996 0.000000 3.387200 2.577368 2.169144 3.453629 1.098345 2.558681 2.953130 3.756162 2.157173 4.044431 2.933967 4.266604 3.868923 0.000000 2.820733 3.080333 2.157727 2.955596 1.104230 3.427991 2.542018 2.758262 2.168202 4.705746 2.990070 3.603328 3.770296 1.791533 0.000000 3.461774 3.323899 2.135695 2.724226 2.654208 1.104411 3.493001 3.707575 2.856335 2.190483 4.106429 3.529184 2.309453 2.718059 3.716756 0.000000 4.529980 4.108377 2.147405 3.474995 2.658986 1.102376 2.799338 4.550980 3.627048 2.181517 2.769425 4.022060 3.538273 2.250914 3.517257 1.783941 0.000000 4.101283 5.097918 2.135023 2.649619 2.739822 3.494457 1.105184 3.127113 3.970924 4.076916 2.187702 2.495696 3.685165 3.386615 2.334355 4.259165 3.784907 0.000000 4.847562 5.744145 2.141132 2.698410 3.460391 2.778125 1.102246 3.884226 4.675858 2.717440 2.182827 2.272869 3.383206 3.889462 3.585299 3.758836 3.162387 1.785425 0.000000 2.067881 4.359164 3.505811 2.167792 3.758845 4.580223 4.337060 1.100013 3.316732 5.164867 5.735264 2.532323 2.485781 4.828525 3.834803 4.437579 5.472598 3.966422 4.592097 0.000000 2.137351 3.982898 2.848148 2.219050 2.744729 4.300007 3.315112 1.106309 2.823581 5.160289 4.519184 2.603956 3.104086 3.825703 2.375124 4.431145 4.924714 2.679751 3.897423 1.791522 0.000000 5.669273 5.778482 3.522502 4.031686 4.652364 2.141046 4.124619 5.455315 5.241214 1.104142 4.546399 4.235410 3.575002 4.600741 5.544463 2.465782 2.517094 5.131025 3.770336 6.024185 6.128246 0.000000 5.683612 6.123574 2.957656 3.600064 4.332463 2.208101 2.882975 5.090581 5.321805 1.102657 3.314667 3.456504 3.609736 4.408148 4.943386 3.122531 2.523445 3.891270 2.264823 5.728113 5.503923 1.772074 0.000000 4.826959 5.637486 2.885927 2.772635 4.299377 2.213131 3.473034 4.261088 4.811231 1.103128 4.446014 2.716278 2.328088 4.664066 5.037248 2.595826 3.121152 4.250781 2.927457 4.646915 4.969171 1.771148 1.795712 0.000000 6.140955 6.409424 3.525357 4.670723 4.021442 4.127231 2.142333 5.448995 5.549329 4.500957 1.104226 4.522077 5.479326 3.978793 3.766058 5.143025 3.802519 2.482817 2.498172 6.365357 5.074611 5.314992 3.855844 5.122406 0.000000 5.771871 5.643719 2.936343 4.349777 3.503680 2.881083 2.207734 5.371493 4.960870 3.321465 1.102640 4.462595 4.867385 3.156027 3.739606 3.887772 2.271439 3.121922 2.542162 6.340323 5.321321 3.913568 2.810284 4.207566 1.771718 0.000000 5.137771 4.940272 2.914159 4.314049 2.755028 3.553093 2.213332 4.843389 4.266583 4.494419 1.102731 4.587095 5.072282 2.453242 2.532409 4.343985 3.044809 2.572898 3.122042 5.898843 4.501434 5.224786 4.233417 5.213796 1.770762 1.796131 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H16NO2(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.412017"
                                 y3="-0.447752"
                                 z3="-0.387297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.56991"
                                 y3="0.913362"
                                 z3="1.467796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.536847"
                                 y3="-0.042172"
                                 z3="-0.12624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.139655"
                                 y3="-1.242092"
                                 z3="-0.849982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5159"
                                 y3="1.060854"
                                 z3="0.141894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.099875"
                                 y3="-0.511776"
                                 z3="1.24955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.655022"
                                 y3="0.529535"
                                 z3="-1.044989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.475684"
                                 y3="-0.841317"
                                 z3="-1.473904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.909785"
                                 y3="0.513664"
                                 z3="0.503363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.172567"
                                 y3="-1.600287"
                                 z3="1.161719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.379121"
                                 y3="1.760307"
                                 z3="-0.491862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.562165"
                                 y3="-1.631886"
                                 z3="-1.603437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.324811"
                                 y3="-2.02233"
                                 z3="-0.094908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.165169"
                                 y3="1.694373"
                                 z3="0.967729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.596725"
                                 y3="1.676879"
                                 z3="-0.770961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.221033"
                                 y3="-0.85668"
                                 z3="1.822613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.495387"
                                 y3="0.389371"
                                 z3="1.746276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.158433"
                                 y3="0.757941"
                                 z3="-2.005541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.36182"
                                 y3="-0.298751"
                                 z3="-1.216235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.944329"
                                 y3="-1.712448"
                                 z3="-1.95508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.394529"
                                 y3="-0.027996"
                                 z3="-2.219452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.420213"
                                 y3="-1.908733"
                                 z3="2.192575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.109187"
                                 y3="-1.244881"
                                 z3="0.700977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.833201"
                                 y3="-2.506507"
                                 z3="0.632111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.116977"
                                 y3="2.082345"
                                 z3="-1.247623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.941642"
                                 y3="1.54751"
                                 z3="0.432315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.709626"
                                 y3="2.618796"
                                 z3="-0.316397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.09109999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16NO2/c1-3-9(4-2)5-6-11-8(10)7-9/h3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,6,7,4,8,5,9,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.4,10.1/rA:27OO1N4CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s4;s1s2s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;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">1.5078207 0.7655612 0.7421206</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4703 LenP2D= 16557.</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= 142 RedAO= T EigKep= 3.83D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27.</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">-518.443080093577</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.507260099478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064180005900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.544001916555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036741817078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.121954349764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.422047566792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.693885009443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.571930659679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.716026148076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022141138633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718417424991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002391276915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718566805711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149380719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718575870740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009065030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718672076827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096206087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718672146591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718672189117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718672452119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718672459038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718672459431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718672459515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-518.718672459509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-518.718672460</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">5.161938301907e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.578575480845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.511888117121e+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=53089853.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81040 IEndB=       81040 NGot=   939524096 MDV=   887896276</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896276 LenY=   887875671</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=  10153 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523680 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=53016683.</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= 10153 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 9.78D+01 4.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 2.38D+01 1.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 4.20D-02 2.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 7.71D-06 2.98D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 3.44D-10 2.05D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 1.57D-14 1.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 363 with 84 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 93.21 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">99.693 0.005 88.499 2.927 5.324 91.447</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">150.686 2.504 145.596 14.601 21.689 167.967</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">PT1085.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Nov  4 16:44:45 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-18.96493 -18.91731 -14.30300 -10.19111 -10.13647 -10.13409 -10.13361 -10.12824 -10.12389 -10.05857 -10.05660 -1.16849 -1.10469 -1.09273 -0.89497 -0.88359 -0.88216 -0.82391 -0.78102 -0.76509 -0.71463 -0.66864 -0.66434 -0.65353 -0.63637 -0.60581 -0.58835 -0.58347 -0.56176 -0.55595 -0.55390 -0.53666 -0.51992 -0.51736 -0.51398 -0.50778 -0.50206 -0.49146 -0.48656 -0.48055 -0.45570 -0.41188 -0.38098</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.21734 -0.14431 -0.11781 -0.11523 -0.10776 -0.10091 -0.09924 -0.08163 -0.07636 -0.06474 -0.05197 -0.04432 -0.02931 -0.02411 -0.01582 -0.00907 -0.00491 0.00229 0.01793 0.02129 0.03034 0.03572 0.03604 0.04722 0.05304 0.06277 0.07698 0.09759 0.10440 0.11605 0.12969 0.13644 0.13740 0.14566 0.16159 0.16232 0.17788 0.18092 0.19510 0.20892 0.21273 0.22974 0.24625 0.26256 0.26851 0.29406 0.31198 0.32428 0.34440 0.35149 0.38957 0.40148 0.49939 0.53943 0.55295 0.57308 0.61279 0.64521 0.64991 0.69723 0.71519 0.72564 0.74011 0.75713 0.77567 0.80316 0.82180 0.83872 0.86046 0.87380 0.88535 0.92705 0.94551 0.94875 0.96517 0.97127 0.99445 1.00889 1.01332 1.02601 1.05409 1.10141 1.12814 1.18492 1.25326 1.42483 1.50875 1.59550 22.21939 22.31920 22.33880 22.37896 22.39558 22.43787 22.46312 22.46964 31.28674 41.33797 41.39050</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.157287 -0.136732 -0.096631 -0.374355 -0.488659 -0.331924 -0.333375 -0.314216 0.224711 -0.681949 -0.685319 0.285127 0.298857 0.311995 0.301877 0.284056 0.271839 0.264340 0.273850 0.300638 0.235124 0.281053 0.243326 0.245850 0.277116 0.246145 0.254541</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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">-0.157287 -0.136732 -0.096631 0.209629 0.125214 0.223971 0.204814 0.221546 0.224711 0.088281 0.092484</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.60920687e+00 -3.97973388e-01 -1.35123995e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.96930474e+01 4.83999972e-03 8.84985212e+01 2.92693662e+00 5.32392031e+00 9.14469645e+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">-17.4194 0.0002 0.0006 0.0009 13.8667 16.0588 56.6070 85.4172 98.9747</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">56.4415 85.4010 98.8496 131.9253 204.0708 222.2601 234.2030 295.1687 311.7216 314.3101 374.9860 411.0012 421.1460 441.8464 481.9503 519.8997 545.9214 617.9723 698.4122 765.6759 783.1732 803.4585 823.1774 873.4219 903.7233 918.1810 974.5101 1001.4543 1012.1403 1028.2381 1036.0764 1075.8808 1099.4094 1109.4660 1130.3416 1161.1308 1174.2745 1213.5931 1238.9437 1266.8166 1286.5521 1316.6857 1335.9092 1350.6386 1365.5541 1373.7327 1379.8746 1412.5482 1416.5467 1453.0550 1460.7243 1469.2917 1473.7721 1476.1925 1481.1328 1482.2580 1490.2642 1496.2510 1702.2412 3005.9945 3006.8885 3018.0029 3025.7167 3030.1679 3037.2114 3054.3482 3089.2061 3091.2164 3097.6735 3099.3265 3113.4413 3117.9740 3122.1072 3128.0158 3142.4104</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.1271 3.9311 3.1852 1.7770 2.5882 1.7698 1.0772 3.0932 1.8346 2.2461 2.7245 3.1183 2.4362 3.3849 3.4184 3.4807 2.8087 3.7632 2.8447 4.0682 1.3290 1.3978 1.9252 2.3687 3.2303 2.7633 2.0384 2.0216 2.0004 2.6022 3.6454 2.0819 2.1636 2.6432 2.2346 1.9155 1.8890 1.1989 1.2118 1.2024 1.1361 1.1491 1.3268 1.2819 1.2585 1.3100 1.2744 1.2024 1.1894 1.0758 1.0740 1.0632 1.0645 1.0573 1.0479 1.0668 1.0725 1.0664 11.4500 1.0376 1.0379 1.0680 1.0622 1.0616 1.0645 1.0601 1.1047 1.1029 1.0979 1.0975 1.1035 1.1034 1.1000 1.1077 1.1017</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0059 0.0169 0.0183 0.0182 0.0635 0.0515 0.0348 0.1588 0.1050 0.1307 0.2257 0.3104 0.2546 0.3893 0.4678 0.5543 0.4932 0.8467 0.8176 1.4052 0.4803 0.5317 0.7686 1.0647 1.5544 1.3726 1.1405 1.1946 1.2074 1.6210 2.3056 1.4199 1.5408 1.9169 1.6822 1.5216 1.5347 1.0404 1.0960 1.1370 1.1080 1.1738 1.3951 1.3778 1.3827 1.4566 1.4297 1.4135 1.4062 1.3382 1.3502 1.3524 1.3623 1.3575 1.3544 1.3809 1.4034 1.4067 19.5478 5.5240 5.5289 5.7315 5.7296 5.7429 5.7857 5.8270 6.2115 6.2091 6.2070 6.2112 6.3025 6.3204 6.3175 6.3858 6.4100</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">6.5080 2.4875 0.5823 1.4567 2.3905 0.2928 0.2028 3.3305 0.3525 1.0193 0.3071 1.3329 0.6849 3.5642 2.3584 0.9692 4.6160 2.3691 3.1284 5.1884 17.7173 39.1370 2.5734 28.9831 24.5412 1.6882 16.2234 25.9904 29.9880 40.4255 7.2422 1.6205 19.0584 49.7008 39.4848 7.2103 5.3175 25.2174 10.0830 29.6018 3.6479 5.5648 0.8204 4.9227 4.4976 1.7314 3.6460 32.8134 30.6799 32.0193 25.5756 17.4906 18.1846 13.7500 4.3922 13.5670 32.8489 6.4818 254.2508 1.4514 3.6354 14.7565 9.9289 4.0958 1.3657 2.0271 0.4095 0.2303 0.1348 10.0451 16.0533 18.2799 2.4422 1.7655 0.6160</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">-0.02 -0.11 0.14 -0.11 0.02 0.05 0.02 0.02 -0.08 -0.02 0.03 -0.15 0.02 0.03 -0.15 0.14 0.00 -0.04 -0.06 0.02 0.02 0.09 -0.05 0.02 -0.03 0.00 0.01 0.05 0.08 0.03 -0.08 -0.04 0.13 0.03 0.17 -0.26 -0.18 -0.07 -0.21 -0.01 0.13 -0.24 0.09 -0.08 -0.22 0.18 -0.08 -0.15 0.26 0.01 0.05 -0.14 0.09 0.00 -0.04 0.00 0.03 0.09 -0.08 0.08 0.23 -0.05 0.01 0.18 0.03 0.05 0.02 0.18 0.19 -0.08 0.10 -0.08 -0.17 -0.06 0.21 0.02 -0.10 0.18 -0.11 0.00 0.09 0.01 -0.07 0.07 0.16 0.22 -0.16 0.01 -0.03 0.02 -0.01 -0.02 0.00 0.01 -0.04 0.07 -0.06 -0.07 -0.03 0.04 0.03 0.01 0.03 -0.06 0.06 0.06 0.04 -0.02 -0.19 0.06 -0.15 -0.06 -0.08 0.13 0.01 0.03 -0.04 -0.07 -0.06 -0.02 0.02 -0.10 0.12 -0.04 0.03 0.11 -0.11 -0.22 -0.04 0.03 -0.07 0.05 0.09 0.17 0.07 0.09 0.02 -0.14 0.02 -0.07 0.07 0.07 -0.06 0.05 -0.22 -0.04 -0.19 -0.15 0.23 -0.10 -0.30 0.09 -0.27 0.01 0.02 0.10 -0.14 -0.24 0.04 -0.10 -0.08 0.33 0.06 0.08 -0.10 -0.01 -0.16 0.07 0.04 0.02 0.01 0.05 0.00 0.05 0.04 0.02 -0.01 0.01 0.08 0.01 0.05 -0.03 -0.04 0.01 0.03 -0.04 0.03 -0.03 0.00 -0.09 0.18 0.02 -0.17 -0.19 0.02 0.04 -0.07 0.10 0.12 0.05 0.09 0.06 0.03 -0.01 0.05 0.01 -0.02 -0.02 0.00 0.01 0.10 0.12 0.01 0.10 0.11 0.03 0.16 -0.11 -0.17 0.01 0.04 -0.06 -0.07 0.02 -0.05 -0.11 0.19 0.01 -0.06 0.28 0.03 -0.18 0.16 0.00 -0.08 -0.15 -0.05 -0.30 -0.39 -0.10 -0.28 -0.15 0.26 0.02 0.07 -0.04 -0.04 0.01 0.02 0.01 -0.05 0.02 0.03 -0.02 -0.01 -0.03 -0.02 0.00 0.04 -0.08 0.02 -0.02 -0.08 0.04 0.01 0.04 -0.02 -0.02 0.02 0.00 -0.12 0.08 0.01 0.10 0.02 -0.03 0.04 -0.02 -0.02 0.06 -0.04 -0.03 -0.04 -0.02 -0.01 -0.04 -0.03 -0.01 0.04 -0.24 -0.07 0.20 -0.07 0.13 -0.07 -0.19 -0.02 -0.07 -0.06 0.16 0.04 0.06 -0.04 -0.03 0.04 -0.01 0.04 -0.11 -0.01 -0.16 0.31 0.27 -0.35 0.15 -0.26 -0.05 -0.10 0.07 0.30 0.19 0.13 0.15 0.04 -0.32 -0.05 -0.10 0.07 0.14 -0.03 -0.02 0.00 0.05 0.03 -0.04 0.07 -0.06 0.02 0.02 0.09 0.04 -0.01 0.02 -0.02 -0.03 -0.01 -0.03 0.10 -0.01 0.04 -0.03 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