<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.2234"
                        y3="-0.5180"
                        z3="-0.0068"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.5110"
                        y3="-0.4249"
                        z3="-0.0136"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.1439"
                        y3="0.5775"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8112"
                        y3="0.4759"
                        z3="0.0012"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5339"
                        y3="-0.3657"
                        z3="0.0095"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.0604"
                        y3="-0.4073"
                        z3="0.0265"/>
                  <atom elementType="C" id="a7" x3="0.7140" y3="0.5173" z3="0.0182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.3339"
                        y3="0.4355"
                        z3="-0.0183"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9872"
                        y3="-0.3190"
                        z3="-0.0117"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1819"
                        y3="0.0288"
                        z3="-0.0040"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.8259"
                        y3="1.1096"
                        z3="-0.8939"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.8182"
                        y3="1.1443"
                        z3="0.8709"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.5277"
                        y3="-1.0172"
                        z3="0.8919"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.5192"
                        y3="-1.0165"
                        z3="-0.8732"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.0545"
                        y3="-1.0254"
                        z3="0.9332"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.0383"
                        y3="-1.0921"
                        z3="-0.8309"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7121"
                        y3="1.1544"
                        z3="0.9115"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.6983"
                        y3="1.1909"
                        z3="-0.8478"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.3746"
                        y3="1.1026"
                        z3="0.8493"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.3450"
                        y3="1.0586"
                        z3="-0.9194"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9941"
                        y3="-0.9440"
                        z3="-0.9149"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.0076"
                        y3="-0.9854"
                        z3="0.8614"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.4977"
                        y3="-1.0299"
                        z3="-0.8337"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.3492"
                        y3="0.1489"
                        z3="-0.0955"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,8,9,10,2,3,1/CRV:7.2,9.2,10.1/rA:24O1NN2CCCCCCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;/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-2078.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=000146878.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000146878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 8 23 24 9 10 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.1763 1.458 1.0192 1.0191 1.4635 1.1741 1.5297 1.5301 1.0968 1.0969 1.5287 1.0969 1.0968 1.5278 1.0974 1.0975 1.5236 1.0972 1.0972 1.0952 1.0956 1.0984 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">8 8 23 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 2 2 2 6 6 19 3 3 3 7 7 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 24 24 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">109.704 109.3598 106.278 114.3592 111.3498 109.4813 109.6508 109.6364 109.476 107.152 111.3379 109.6259 109.4688 109.5046 109.6562 107.1534 111.2003 109.536 109.3172 109.8424 109.7597 107.0932 111.4068 109.7919 109.7807 109.6421 109.4777 106.6235 110.3236 109.0804 109.2737 110.1068 110.2611 107.7435 108.9108 110.4604 110.5588 109.4948 109.4445 107.9538</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1451</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9135</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">23 23 23 24 24 24 10 10 10 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">8 8 8 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">6 19 20 6 19 20 7 21 22 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-60.7148 178.2197 60.6664 -176.9087 62.0258 -55.5275 179.0124 -60.7005 58.7267 -178.6326 -57.3094 59.9596 59.9682 -178.7086 -61.4396 -57.3208 64.0024 -178.7287 -178.5339 59.869 -57.1873 -57.2251 -178.8223 64.1215 60.0525 -61.5447 -178.6009 -178.4579 59.8875 -57.0185 60.1482 -61.5064 -178.4124 -57.1593 -178.8139 64.28 179.1508 -60.3976 58.3582 -59.4309 61.0207 179.7765 58.0634 178.5149 -62.7293 -179.9671 59.1518 -58.9964 -58.2256 -179.1067 62.7451 58.4173 -62.4637 179.3881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">129</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3504 LenP2D= 12031.</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= 128 RedAO= T EigKep= 1.88D-03 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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 10 out of a maximum of 129</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00366 0.00372 0.00384 0.00391 0.00454 0.00816 0.00860 0.01495 0.03266 0.03498 0.03518 0.03527 0.03653 0.04314 0.04477 0.04827 0.04836 0.04842 0.04894 0.04942 0.05559 0.06073 0.08276 0.08366 0.08391 0.08402 0.09102 0.11527 0.12122 0.12225 0.12246 0.12271 0.12757 0.13751 0.15212 0.15837 0.16023 0.21359 0.21904 0.21905 0.21927 0.22093 0.22708 0.29378 0.29436 0.29548 0.29731 0.30211 0.33201 0.33868 0.33884 0.33949 0.33980 0.33993 0.34003 0.34028 0.34035 0.34040 0.34051 0.34288 0.35654 0.38674 0.43809 0.44486 1.05081 1.21618</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.88079723D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00096237 0.00000124 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000198 0.00000181 0.00000181</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="119">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="119">2.31184 2.79169 1.93775 1.93608 2.73715 2.29772 2.92047 2.91895 2.09778 2.09736 2.91813 2.09755 2.09811 2.91471 2.09216 2.10000 2.91567 2.09188 2.09201 2.09280 2.11514 2.09580 2.09578 1.98399 1.99960 1.95091 2.64856 1.97168 1.90649 1.90608 1.91270 1.90794 1.85532 1.96754 1.90492 1.90515 1.91388 1.91297 1.85601 1.97210 1.92714 1.90685 1.88910 1.90520 1.85997 1.95224 1.92167 1.92177 1.90148 1.90141 1.86292 1.93241 1.88359 1.98893 1.90023 1.89512 1.86060 1.94463 1.91020 1.91081 1.91267 1.91299 1.87107 3.23439 3.00395 -1.06283 -3.14096 1.07947 2.94736 0.86923 -1.19352 3.13261 -1.03245 1.01366 -3.13835 -1.00717 1.01465 1.01124 -3.14076 -1.11894 -1.01115 1.12003 -3.14133 -3.13888 1.02583 -1.01434 -1.00877 -3.12725 1.11577 1.01815 -1.10033 -3.14050 3.14086 1.02399 -1.02547 1.01473 -1.10214 3.13159 -1.01656 -3.13343 1.10030 -3.13960 -1.07155 0.94768 -0.99977 1.06829 3.08752 1.01812 3.08617 -1.17778 3.13912 1.02243 -1.02639 -1.01556 -3.13225 1.10211 1.01055 -1.10614 3.12822</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="119">0.00021 0.00006 0.00001 0.00001 0.00011 0.00015 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="119">0.00030 0.00059 0.00020 0.00020 0.00009 0.00023 0.00000 -0.00005 0.00006 0.00005 0.00001 0.00005 0.00006 -0.00004 0.00003 0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00039 -0.00043 -0.00035 0.00074 0.00005 0.00000 0.00000 0.00005 0.00003 -0.00013 0.00009 -0.00002 0.00002 0.00001 -0.00001 -0.00011 0.00017 0.00008 0.00000 -0.00022 0.00001 -0.00007 0.00006 0.00001 0.00001 -0.00006 -0.00003 0.00000 -0.00025 -0.00013 -0.00005 0.00006 0.00024 0.00015 -0.00015 -0.00003 -0.00009 0.00012 0.00011 0.00005 -0.00023 -0.00130 -0.00032 -0.00018 -0.00025 0.00094 0.00109 0.00102 -0.00043 -0.00040 -0.00041 0.00007 0.00012 0.00000 -0.00003 0.00003 -0.00009 0.00013 0.00019 0.00006 -0.00001 0.00009 0.00012 0.00006 0.00016 0.00019 -0.00006 0.00004 0.00007 0.00001 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00010 0.00012 0.00011 0.00061 0.00035 0.00068 0.00068 0.00042 0.00075 0.00049 0.00023 0.00056 0.00014 0.00019 0.00000 0.00015 0.00020 0.00001 0.00010 0.00016 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="119">0.00003 -0.00010 -0.00007 -0.00007 -0.00006 -0.00023 -0.00003 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00008 -0.00001 -0.00002 -0.00012 -0.00002 0.00006 0.00143 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00004 0.00004 -0.00001 0.00005 -0.00003 -0.00004 -0.00004 0.00005 0.00000 0.00003 0.00007 0.00004 -0.00004 -0.00012 0.00001 -0.00005 -0.00007 -0.00017 0.00014 0.00008 0.00008 0.00011 0.00014 0.00006 -0.00013 -0.00019 0.00000 -0.00040 -0.00044 0.00084 0.00073 0.00078 0.00089 0.00078 0.00083 -0.00019 -0.00018 -0.00006 -0.00015 -0.00012 -0.00016 -0.00017 -0.00013 -0.00018 -0.00016 -0.00012 -0.00017 0.00005 0.00008 0.00012 0.00006 0.00010 0.00014 0.00008 0.00011 0.00015 -0.00008 -0.00009 -0.00018 -0.00008 -0.00010 -0.00018 -0.00011 -0.00013 -0.00021 0.00013 0.00010 0.00032 0.00010 0.00008 0.00029 0.00010 0.00008 0.00029 0.00003 -0.00014 0.00005 0.00011 -0.00006 0.00013 0.00003 -0.00013 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="119">0.00033 0.00049 0.00013 0.00013 0.00003 0.00000 -0.00002 -0.00010 0.00005 0.00004 0.00004 0.00004 0.00003 -0.00002 0.00001 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00011 0.00001 -0.00002 -0.00051 -0.00044 -0.00028 0.00217 0.00005 0.00000 -0.00003 0.00006 0.00004 -0.00013 0.00007 -0.00003 -0.00002 0.00005 0.00003 -0.00012 0.00022 0.00006 -0.00004 -0.00026 0.00007 -0.00007 0.00009 0.00008 0.00006 -0.00010 -0.00015 0.00001 -0.00030 -0.00020 -0.00022 0.00021 0.00031 0.00023 -0.00003 0.00011 -0.00003 -0.00001 -0.00008 0.00005 -0.00063 -0.00173 0.00051 0.00055 0.00053 0.00183 0.00187 0.00186 -0.00062 -0.00058 -0.00047 -0.00009 0.00001 -0.00016 -0.00020 -0.00010 -0.00027 -0.00003 0.00007 -0.00010 0.00004 0.00018 0.00025 0.00012 0.00025 0.00032 0.00002 0.00015 0.00022 -0.00006 -0.00005 -0.00015 -0.00011 -0.00010 -0.00020 -0.00002 0.00000 -0.00010 0.00074 0.00045 0.00100 0.00078 0.00049 0.00104 0.00060 0.00030 0.00085 0.00016 0.00006 0.00005 0.00026 0.00015 0.00014 0.00013 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="119">2.31217 2.79218 1.93789 1.93622 2.73718 2.29772 2.92045 2.91886 2.09783 2.09740 2.91817 2.09758 2.09814 2.91469 2.09217 2.10005 2.91568 2.09190 2.09202 2.09280 2.11503 2.09580 2.09575 1.98348 1.99916 1.95063 2.65073 1.97173 1.90649 1.90606 1.91275 1.90797 1.85520 1.96762 1.90490 1.90513 1.91393 1.91300 1.85589 1.97232 1.92720 1.90681 1.88885 1.90527 1.85990 1.95233 1.92175 1.92183 1.90138 1.90126 1.86294 1.93211 1.88340 1.98872 1.90044 1.89543 1.86082 1.94460 1.91030 1.91077 1.91266 1.91291 1.87112 3.23376 3.00221 -1.06232 -3.14041 1.08000 2.94920 0.87111 -1.19167 3.13199 -1.03303 1.01319 -3.13844 -1.00717 1.01449 1.01105 -3.14086 -1.11921 -1.01118 1.12010 -3.14143 -3.13884 1.02600 -1.01409 -1.00865 -3.12700 1.11610 1.01816 -1.10018 -3.14028 3.14080 1.02394 -1.02562 1.01462 -1.10224 3.13138 -1.01657 -3.13343 1.10019 -3.13886 -1.07109 0.94869 -0.99898 1.06878 3.08856 1.01871 3.08648 -1.17693 3.13929 1.02249 -1.02634 -1.01531 -3.13210 1.10225 1.01068 -1.10612 3.12823</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">0.000207 0.000030 0.006641 0.000962</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.012703e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">10 8 23 24 9 10 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2234 1.4773 1.0254 1.0245 1.4484 1.2159 1.5454 1.5446 1.1101 1.1099 1.5442 1.11 1.1103 1.5424 1.1071 1.1113 1.5429 1.107 1.107 1.1075 1.1193 1.109 1.109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">8 8 23 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 2 2 2 6 6 19 3 3 3 7 7 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">23 24 24 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">113.6742 114.5688 111.7791 151.7512 112.9688 109.2339 109.2105 109.5894 109.3167 106.3023 112.732 109.1441 109.157 109.657 109.605 106.3415 112.9931 110.4169 109.2542 108.2377 109.1599 106.5686 111.8552 110.1036 110.1092 108.9468 108.9429 106.7376 110.7191 107.922 113.9575 108.8752 108.5825 106.6044 111.4193 109.4461 109.4812 109.588 109.606 107.2045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">22</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">185.3171</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">23 23 23 24 24 24 10 10 10 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">8 8 8 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">6 19 20 6 19 20 7 21 22 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-60.8958 -179.9638 61.8489 168.8715 49.8034 -68.3839 179.4851 -59.1549 58.0787 -179.8144 -57.7068 58.1351 57.94 -179.9524 -64.1105 -57.9345 64.1731 -179.985 -179.8445 58.7756 -58.1173 -57.7982 -179.1781 63.929 58.3354 -63.0445 -179.9374 179.958 58.6702 -58.7552 58.1399 -63.1479 179.4266 -58.2444 -179.5322 63.0423 -179.8859 -61.3952 54.2983 -57.2824 61.2084 176.9018 58.3339 176.8246 -67.4819 179.8585 58.5812 -58.8078 -58.1874 -179.4647 63.1463 57.9 -63.3773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.2234"
                                 y3="-0.5180"
                                 z3="-0.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.5110"
                                 y3="-0.4249"
                                 z3="-0.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.1439"
                                 y3="0.5775"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.8112"
                                 y3="0.4759"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5339"
                                 y3="-0.3657"
                                 z3="0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.0604"
                                 y3="-0.4073"
                                 z3="0.0265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.7140" y3="0.5173" z3="0.0182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.3339"
                                 y3="0.4355"
                                 z3="-0.0183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9872"
                                 y3="-0.3190"
                                 z3="-0.0117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.1819"
                                 y3="0.0288"
                                 z3="-0.0040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.8259"
                                 y3="1.1096"
                                 z3="-0.8939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.8182"
                                 y3="1.1443"
                                 z3="0.8709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.5277"
                                 y3="-1.0172"
                                 z3="0.8919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.5192"
                                 y3="-1.0165"
                                 z3="-0.8732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.0545"
                                 y3="-1.0254"
                                 z3="0.9332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.0383"
                                 y3="-1.0921"
                                 z3="-0.8309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.7121"
                                 y3="1.1544"
                                 z3="0.9115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.6983"
                                 y3="1.1909"
                                 z3="-0.8478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.3746"
                                 y3="1.1026"
                                 z3="0.8493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.3450"
                                 y3="1.0586"
                                 z3="-0.9194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.9941"
                                 y3="-0.9440"
                                 z3="-0.9149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.0076"
                                 y3="-0.9854"
                                 z3="0.8614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.4977"
                                 y3="-1.0299"
                                 z3="-0.8337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.3492"
                                 y3="0.1489"
                                 z3="-0.0955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,8,9,10,2,3,1/CRV:7.2,9.2,10.1/rA:24O1NN2CCCCCCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 10.734806 0.000000 2.350420 8.712764 0.000000 7.104470 3.807910 4.956142 0.000000 5.759337 4.977506 3.796834 1.529658 0.000000 8.284607 2.450991 6.282032 1.530092 2.526900 0.000000 4.626787 6.295981 2.430722 2.525597 1.528731 3.886007 0.000000 9.604753 1.458038 7.479168 2.523099 3.883644 1.527783 5.048695 0.000000 3.242316 7.498948 1.463482 3.880705 2.521622 5.048517 1.523591 6.365974 0.000000 1.176316 9.703517 1.174106 6.009756 4.732291 7.255482 3.502207 8.525518 2.222101 0.000000 7.288941 4.087735 5.077316 1.096812 2.159145 2.161507 2.762940 2.740648 4.166402 6.168769 0.000000 7.288191 4.108710 5.069919 1.096898 2.161374 2.159522 2.744497 2.760764 4.171486 6.165305 1.765158 0.000000 5.842261 5.099415 4.101361 2.161034 1.096868 2.745080 2.158671 4.174441 2.762010 4.906841 3.065564 2.517521 0.000000 5.828946 5.099703 4.088972 2.158957 1.096775 2.763744 2.160537 4.170263 2.740571 4.893721 2.495635 3.065672 1.765121 0.000000 8.346537 2.700263 6.470113 2.160630 2.764390 1.097355 4.173576 2.162509 5.177893 7.372596 3.066917 2.497983 2.527151 3.113022 0.000000 8.322525 2.688379 6.457223 2.157959 2.739699 1.097531 4.170239 2.161587 5.150187 7.353330 2.514233 3.063699 3.045778 2.520589 1.765435 0.000000 4.898165 6.486677 2.660696 2.766957 2.162597 4.177785 1.097217 5.181068 2.156174 3.760934 3.114951 2.530646 2.500667 3.068234 4.351928 4.706190 0.000000 4.909598 6.470093 2.659722 2.744015 2.162472 4.176897 1.097242 5.155748 2.154095 3.768016 2.525930 3.047765 3.066812 2.521025 4.708233 4.378876 1.759733 0.000000 9.771431 2.090277 7.584639 2.771831 4.196683 2.164236 5.189138 1.095175 6.575315 8.665729 3.087826 2.556831 4.392494 4.724585 2.505611 3.070094 5.087344 5.349978 0.000000 9.740266 2.093037 7.560314 2.758113 4.173244 2.166515 5.173546 1.095609 6.543581 8.637504 2.519745 3.097941 4.707604 4.352576 3.072552 2.518096 5.379185 5.045543 1.769495 0.000000 3.381494 7.576829 2.114718 4.163612 2.753131 5.169357 2.155163 6.538386 1.098382 2.561747 4.337063 4.699331 3.103121 2.514691 5.376845 5.035279 3.063094 2.498279 6.918187 6.647903 0.000000 3.363570 7.590068 2.116067 4.178346 2.751179 5.168741 2.154645 6.558007 1.098548 2.550510 4.708060 4.378637 2.535683 3.065049 5.062767 5.323192 2.501914 3.061358 6.715085 6.906860 1.776834 0.000000 10.765119 1.019199 8.829168 4.068756 5.078529 2.658572 6.457924 2.041251 7.563385 9.772610 4.250082 4.601253 5.261060 4.978675 3.015159 2.460188 6.810177 6.581988 2.939626 2.387026 7.492732 7.694470 0.000000 11.592139 1.019085 9.503239 4.550794 5.838968 3.337731 7.073715 2.037040 8.349941 10.532182 4.692614 4.738640 6.018688 5.995988 3.645854 3.611503 7.203266 7.163726 2.387726 2.350145 8.454378 8.487544 1.630816 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.1827687 0.2810902 0.2765730</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.91049 -9.89330 -9.89220 -9.88860 -9.88480 -1.03962 -0.91714 -0.81066 -0.74258 -0.70244 -0.64504 -0.58004 -0.53296 -0.52652 -0.47881 -0.45658 -0.44047 -0.43414 -0.42741 -0.42016 -0.40766 -0.39383 -0.37378 -0.35649 -0.34908 -0.33032 -0.31669 -0.29622 -0.29462 -0.28446 -0.28245 -0.26270 -0.24334 -0.17510</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.03086 0.02464 0.04992 0.06436 0.08008 0.08905 0.10675 0.12451 0.12846 0.13980 0.14232 0.15524 0.16862 0.17240 0.17875 0.19426 0.19643 0.19827 0.20702 0.22668 0.23060 0.23681 0.24252 0.24536 0.25183 0.25490 0.27142 0.29603 0.30303 0.31933 0.32199 0.32620 0.34854 0.35190 0.36664 0.37967 0.41724 0.42762 0.44137 0.45487 0.48028 0.48582 0.50267 0.51383 0.51882 0.55031 0.57940 0.60541 0.61790 0.64521 0.69185 0.72620 0.77506 0.79403 0.84581 0.85845 0.89222 0.93031 0.94814 0.95505 0.96670 0.99141 0.99334 1.00453 1.00755 1.04150 1.07792 1.12200 1.15596 1.16409 1.17029 1.18258 1.22131 1.24444 1.30264 1.37537 1.44398 1.50429 1.60228 22.42105 22.49275 22.55077 22.59681 22.64354 22.67714 22.68683 31.48343 31.50413 41.45773</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="128">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="128">-18.81620 -14.02233 -13.96754 -10.02088 -9.94925 -9.91049 -9.89330 -9.89220 -9.88860 -9.88480 -1.03962 -0.91714 -0.81066 -0.74258 -0.70244 -0.64504 -0.58004 -0.53296 -0.52652 -0.47881 -0.45658 -0.44047 -0.43414 -0.42741 -0.42016 -0.40766 -0.39383 -0.37378 -0.35649 -0.34908 -0.33032 -0.31669 -0.29622 -0.29462 -0.28446 -0.28245 -0.26270 -0.24334 -0.17510 -0.03086 0.02464 0.04992 0.06436 0.08008 0.08905 0.10675 0.12451 0.12846 0.13980 0.14232 0.15524 0.16862 0.17240 0.17875 0.19426 0.19643 0.19827 0.20702 0.22668 0.23060 0.23681 0.24252 0.24536 0.25183 0.25490 0.27142 0.29603 0.30303 0.31933 0.32199 0.32620 0.34854 0.35190 0.36664 0.37967 0.41724 0.42762 0.44137 0.45487 0.48028 0.48582 0.50267 0.51383 0.51882 0.55031 0.57940 0.60541 0.61790 0.64521 0.69185 0.72620 0.77506 0.79403 0.84581 0.85845 0.89222 0.93031 0.94814 0.95505 0.96670 0.99141 0.99334 1.00453 1.00755 1.04150 1.07792 1.12200 1.15596 1.16409 1.17029 1.18258 1.22131 1.24444 1.30264 1.37537 1.44398 1.50429 1.60228 22.42105 22.49275 22.55077 22.59681 22.64354 22.67714 22.68683 31.48343 31.50413 41.45773</array>
                     <matrix cols="128"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="128">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="128">1.13253 0.85912 0.98804 0.81554 1.08750 1.09814 1.20625 0.22418 0.32980 0.39978 1.15941 0.83098 0.84727 0.78669 0.92140 1.00922 1.12874 0.15325 0.26759 0.41446 1.15946 0.83060 0.86712 0.64125 0.94187 1.04416 1.05016 -0.10491 0.26267 0.28945 1.17426 0.81422 0.72481 0.60441 0.86621 0.88492 0.92433 0.04534 0.13674 0.20576 1.17425 0.81422 0.72408 0.60535 0.86931 0.88582 0.92286 0.05308 0.13948 0.19487 1.17426 0.81420 0.72680 0.59494 0.86541 0.88313 0.92738 0.05239 0.13926 0.18984 1.17425 0.81418 0.72680 0.59849 0.85995 0.88640 0.93424 0.04938 0.12881 0.21717 1.17430 0.81425 0.73320 0.60701 0.82665 0.87618 0.94371 0.06680 0.12670 0.27522 1.17431 0.81419 0.73729 0.65449 0.81118 0.86771 0.96672 0.04758 0.13541 0.26406 1.17442 0.81404 0.80100 0.18608 0.93898 0.79830 0.85560 0.07158 0.15987 0.14166 0.51898 0.28356 0.51867 0.27928 0.51875 0.28144 0.51901 0.28613 0.51578 0.26161 0.51907 0.29492 0.51681 0.26365 0.51694 0.26541 0.52156 0.25981 0.52450 0.28787 0.51880 0.24784 0.51875 0.24735 0.51123 0.24090 0.51249 0.22711</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8097 0.1831 -1.4333</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1594</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.6657 -63.1425 -59.9276</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4179 8.5651 1.9877</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.4204 4.1027 7.3177 -5.4179 8.5651 1.9877</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-92.7756 -0.9093 0.9023 14.8758 45.3478 -49.1151 18.6562 -0.4753 -0.9157 -10.9521</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4903.1655 -191.5072 -99.9213 -71.2220 279.3550 -0.5533 1.3595 -4.2813 0.3092 -808.6527 -756.9671 -42.6798 59.4194 5.9624 -0.0485</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.63655"
                                 y3="0.520339"
                                 z3="0.031235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.617669"
                                 y3="-0.299662"
                                 z3="-0.036668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.221035"
                                 y3="0.211494"
                                 z3="0.012395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.817821"
                                 y3="0.436632"
                                 z3="-0.025288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.559318"
                                 y3="-0.46013"
                                 z3="-0.005453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.134072"
                                 y3="-0.371694"
                                 z3="-0.020958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.753178"
                                 y3="0.353459"
                                 z3="-0.005265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.390451"
                                 y3="0.522707"
                                 z3="-0.044602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.995754"
                                 y3="-0.560936"
                                 z3="0.015708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.433939"
                                 y3="0.296027"
                                 z3="0.024036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.786151"
                                 y3="1.091486"
                                 z3="-0.921099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.798873"
                                 y3="1.112058"
                                 z3="0.855203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.592926"
                                 y3="-1.114807"
                                 z3="0.890265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.579036"
                                 y3="-1.135192"
                                 z3="-0.886704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.186629"
                                 y3="-1.019343"
                                 z3="0.875432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.151451"
                                 y3="-1.048378"
                                 z3="-0.90228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.785244"
                                 y3="1.023701"
                                 z3="0.875159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.799201"
                                 y3="1.001837"
                                 z3="-0.901389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.397672"
                                 y3="1.154451"
                                 z3="0.864966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.315888"
                                 y3="1.219473"
                                 z3="-0.917388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.979285"
                                 y3="-1.23096"
                                 z3="-0.867911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.967764"
                                 y3="-1.206221"
                                 z3="0.917254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.700677"
                                 y3="-0.923252"
                                 z3="-0.846435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.481517"
                                 y3="0.225811"
                                 z3="0.128587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,8,9,10,2,3,1/CRV:7.2,9.2,10.1/rA:24O1NN2CCCCCCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 11.284256 0.000000 2.435251 8.853608 0.000000 7.455055 3.870543 5.044024 0.000000 6.273072 5.060992 3.839592 1.545447 0.000000 8.816022 2.484691 6.381897 1.544644 2.576319 0.000000 4.886358 6.404315 2.472000 2.572422 1.544206 3.954340 0.000000 10.027287 1.477301 7.618059 2.574141 3.955386 1.542401 5.146563 0.000000 3.797998 7.618085 1.448438 3.942103 2.557147 5.133447 1.542904 6.477772 0.000000 1.223372 10.069426 1.215901 6.253535 5.050273 7.597544 3.681325 8.827567 2.584415 0.000000 7.505307 4.171096 5.168918 1.110096 2.179687 2.183584 2.798505 2.806088 4.232128 6.341573 0.000000 7.504303 4.167923 5.169218 1.109875 2.179220 2.179893 2.798007 2.805932 4.231177 6.340717 1.776466 0.000000 6.497538 5.174138 4.132316 2.178432 1.109974 2.799994 2.183981 4.239885 2.787990 5.292464 3.093954 2.532679 0.000000 6.497453 5.177692 4.130676 2.178820 1.110270 2.803686 2.183531 4.240831 2.788128 5.292235 2.533062 3.093925 1.777140 0.000000 8.996209 2.694406 6.581638 2.191984 2.826914 1.107125 4.264070 2.161844 5.273174 7.779983 3.105553 2.543451 2.595501 3.149299 0.000000 8.975593 2.718840 6.559915 2.180123 2.805261 1.111274 4.244515 2.176934 5.251097 7.759099 2.538388 3.096077 3.124688 2.573927 1.778297 0.000000 4.949823 6.601516 2.708712 2.816275 2.187482 4.255725 1.106977 5.280603 2.171420 3.816660 3.137389 2.585705 2.544169 3.102618 4.466521 4.790654 0.000000 4.949906 6.604381 2.706460 2.817057 2.187606 4.258213 1.107046 5.281679 2.171420 3.816530 2.586981 3.138113 3.102938 2.542959 4.809272 4.450958 1.776738 0.000000 10.088746 2.101376 7.724037 2.821958 4.254111 2.170407 5.284898 1.107460 6.673806 8.912991 3.164496 2.599163 4.430154 4.784641 2.488396 3.086856 5.184575 5.490973 0.000000 10.021960 2.185880 7.660662 2.765687 4.214797 2.175336 5.222776 1.119284 6.623998 8.848644 2.532976 3.080419 4.751518 4.416951 3.082487 2.549371 5.410463 5.119742 1.785414 0.000000 4.153444 7.698831 2.097035 4.231890 2.789716 5.253769 2.181256 6.657832 1.109047 3.025324 4.424375 4.767949 3.117843 2.560182 5.456253 5.134099 3.089907 2.525688 7.025570 6.755463 0.000000 4.150425 7.698740 2.097469 4.232966 2.791806 5.254085 2.181481 6.658923 1.109037 3.022683 4.769788 4.423327 2.562463 3.121778 5.157949 5.435253 2.524416 3.090069 6.789277 6.980988 1.785374 0.000000 11.462415 1.025416 9.034500 4.195251 5.230230 2.751924 6.632481 2.109604 7.753039 10.244745 4.403210 4.718276 5.398327 5.126182 3.048687 2.552906 6.987251 6.779188 2.990580 2.552243 7.686154 7.873732 0.000000 12.122036 1.024531 9.703258 4.670994 5.963298 3.403639 7.237059 2.119127 8.514449 10.916182 4.888527 4.820846 6.087110 6.141858 3.600621 3.711547 7.348457 7.394046 2.397298 2.602187 8.642937 8.605989 1.697270 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.9663056 0.2604271 0.2570374</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= 123 123 123 123 123 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3459 LenP2D= 11874.</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= 128 RedAO= T EigKep= 2.07D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 122 122 122 122 122 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-458.945449706139</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.047645024084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102195317944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.205715303468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158070279384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.209551168045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003835864577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.214763080882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005211912837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.218822174352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004059093471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.218974349116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152174764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.218976295054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001945937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.219215598722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239303669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.219215610573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.219215627691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.219215661499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.219215668332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.219215668468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.219215668488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.219215668488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-459.219215668</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.578323678557e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.043463622654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.397773731030e+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=35227462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69286 IEndB=       69286 NGot=   939524096 MDV=   905369915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369915 LenY=   905353090</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.10541057e+00 7.20465880e-02 -5.63894915e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 7 7 6 6 6 6 6 6 6 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">0.068077988 -0.028367557 -0.000093348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013704782 -0.006348960 0.003452885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.095281054 0.047847211 0.000196144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218980 -0.009181840 -0.000317541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404579 0.008781300 0.000518412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000267895 0.010377076 0.001657064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002732297 -0.006152398 -0.000549747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004584198 -0.004274926 0.000514780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033420736 0.009953856 0.000524846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072907152 -0.020177170 -0.000105064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000335451 0.005379120 -0.005952440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231642 0.005081809 0.005637375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000786033 -0.005518276 0.005934885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000444623 -0.005618710 -0.006179665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002642495 -0.003329760 0.004868990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575555 -0.005417215 -0.006300084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514370 0.003408188 0.005093291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001371743 0.003739928 -0.005040924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869708 0.003697304 0.006088340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009023701 0.012004293 -0.009353922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201977 -0.003754076 -0.005297965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385209 -0.004000572 0.005024749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001430979 -0.011264994 -0.005577422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012264246 0.003136370 0.005256360</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095281054</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018853363</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">-459.252002117657</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252014647350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012529693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252014217634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000429716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252015008211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000790577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252015002876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252015026331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252015026826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252015026843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252015026845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-459.252015027</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.568964185900e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.018027960768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.277096618918e+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=35227462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69286 IEndB=       69286 NGot=   939524096 MDV=   905369915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369915 LenY=   905353090</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=   8256 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="128">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-18.797309 -14.029678 -13.969699 -10.024348 -9.962552 -9.918387 -9.905387 -9.901781 -9.896294 -9.889844 -0.994354 -0.875107 -0.795060 -0.742195 -0.705118 -0.652646 -0.589188 -0.535281 -0.523408 -0.486818 -0.448982 -0.440314 -0.418727 -0.414874 -0.407581 -0.397849 -0.386361 -0.366558 -0.361820 -0.353306 -0.327955 -0.318164 -0.297135 -0.294568 -0.289774 -0.282387 -0.243081 -0.236988 -0.171993 -0.012093 0.013926 0.049426 0.063070 0.079645 0.085181 0.099979 0.105604 0.123767 0.134282 0.140670 0.142691 0.153290 0.161711 0.171767 0.181143 0.185659 0.190718 0.195712 0.215808 0.220662 0.222227 0.228113 0.240871 0.247559 0.249945 0.257867 0.294997 0.299455 0.304463 0.315783 0.319004 0.338679 0.340928 0.350543 0.365671 0.389154 0.423164 0.426355 0.435818 0.470429 0.482169 0.493409 0.514521 0.524777 0.552539 0.578427 0.617981 0.645216 0.652110 0.697408 0.759952 0.791105 0.797038 0.828312 0.844973 0.874093 0.892010 0.939074 0.944301 0.966278 0.974880 0.988519 0.993980 1.002039 1.063943 1.065960 1.102245 1.134808 1.147428 1.152173 1.163132 1.192668 1.213659 1.259376 1.339238 1.417655 1.507558 1.597310 22.351440 22.471340 22.540618 22.587443 22.629975 22.660754 22.675338 31.466520 31.469704 41.468499</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">29.117946 22.045198 22.050141 15.954067 15.959772 15.960239 15.957472 15.958269 15.958282 15.957754 2.760189 2.170390 1.763168 1.433671 1.497978 1.552715 1.573871 1.399184 1.189148 1.529987 0.918166 1.157672 1.046363 2.537248 1.309210 1.385742 1.325594 1.246329 1.523082 1.228808 1.155145 1.248413 1.146943 1.289987 1.412518 1.031826 2.054443 2.026388 1.614891 2.133549 2.180195 1.980943 1.165140 0.922583 1.207848 1.214290 1.118609 1.118657 1.203445 1.296785 1.021567 1.200465 1.339490 1.298976 1.429683 1.168740 1.155793 1.198795 1.296135 1.615797 0.995155 1.490526 1.623323 1.604918 1.342658 1.548722 1.073341 1.399673 1.314195 1.921859 1.214663 1.437239 1.610477 1.960473 1.370440 1.852084 2.197901 1.589504 2.360901 2.677839 1.722429 2.635829 1.826046 2.471102 1.797017 2.285240 1.963436 2.268072 2.228391 2.443605 2.298259 2.514425 2.523061 2.828677 2.630241 4.560705 3.437482 3.166264 3.191021 2.825237 2.778894 2.742258 3.074298 2.905257 2.563645 2.490306 2.692512 2.591464 2.539069 2.591674 2.694903 2.868511 2.836136 3.190042 3.251816 3.037838 2.891900 4.909708 57.407565 57.413980 57.409567 57.404773 57.392913 57.381396 57.371797 80.068420 80.073018 105.846430</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.568964185900D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT818.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T12:58:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.140873 -0.518999 0.018170 -0.380996 -0.383334 -0.367608 -0.389668 -0.444023 -0.472929 0.058475 0.197463 0.202051 0.199805 0.194860 0.222612 0.186004 0.219541 0.217657 0.218622 0.187633 0.233362 0.233901 0.247869 0.260404</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.91839 -9.90539 -9.90178 -9.89629 -9.88984 -0.99435 -0.87511 -0.79506 -0.74219 -0.70512 -0.65265 -0.58919 -0.53528 -0.52341 -0.48682 -0.44898 -0.44031 -0.41873 -0.41487 -0.40758 -0.39785 -0.38636 -0.36656 -0.36182 -0.35331 -0.32796 -0.31816 -0.29714 -0.29457 -0.28977 -0.28239 -0.24308 -0.23699 -0.17199</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.01209 0.01393 0.04943 0.06307 0.07964 0.08518 0.09998 0.10560 0.12377 0.13428 0.14067 0.14269 0.15329 0.16171 0.17177 0.18114 0.18566 0.19072 0.19571 0.21581 0.22066 0.22223 0.22811 0.24087 0.24756 0.24995 0.25787 0.29500 0.29945 0.30446 0.31578 0.31900 0.33868 0.34093 0.35054 0.36567 0.38915 0.42316 0.42635 0.43582 0.47043 0.48217 0.49341 0.51452 0.52478 0.55254 0.57843 0.61798 0.64522 0.65211 0.69741 0.75995 0.79110 0.79704 0.82831 0.84497 0.87409 0.89201 0.93907 0.94430 0.96628 0.97488 0.98852 0.99398 1.00204 1.06394 1.06596 1.10225 1.13481 1.14743 1.15217 1.16313 1.19267 1.21366 1.25938 1.33924 1.41766 1.50756 1.59731 22.35144 22.47134 22.54062 22.58744 22.62998 22.66075 22.67534 31.46652 31.46970 41.46850</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="128">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="128">-18.79731 -14.02968 -13.96970 -10.02435 -9.96255 -9.91839 -9.90539 -9.90178 -9.89629 -9.88984 -0.99435 -0.87511 -0.79506 -0.74219 -0.70512 -0.65265 -0.58919 -0.53528 -0.52341 -0.48682 -0.44898 -0.44031 -0.41873 -0.41487 -0.40758 -0.39785 -0.38636 -0.36656 -0.36182 -0.35331 -0.32796 -0.31816 -0.29714 -0.29457 -0.28977 -0.28239 -0.24308 -0.23699 -0.17199 -0.01209 0.01393 0.04943 0.06307 0.07964 0.08518 0.09998 0.10560 0.12377 0.13428 0.14067 0.14269 0.15329 0.16171 0.17177 0.18114 0.18566 0.19072 0.19571 0.21581 0.22066 0.22223 0.22811 0.24087 0.24756 0.24995 0.25787 0.29500 0.29945 0.30446 0.31578 0.31900 0.33868 0.34093 0.35054 0.36567 0.38915 0.42316 0.42635 0.43582 0.47043 0.48217 0.49341 0.51452 0.52478 0.55254 0.57843 0.61798 0.64522 0.65211 0.69741 0.75995 0.79110 0.79704 0.82831 0.84497 0.87409 0.89201 0.93907 0.94430 0.96628 0.97488 0.98852 0.99398 1.00204 1.06394 1.06596 1.10225 1.13481 1.14743 1.15217 1.16313 1.19267 1.21366 1.25938 1.33924 1.41766 1.50756 1.59731 22.35144 22.47134 22.54062 22.58744 22.62998 22.66075 22.67534 31.46652 31.46970 41.46850</array>
                        <matrix cols="128"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="128">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="128">1.13261 0.85906 0.99034 0.83704 1.02824 1.14754 1.18092 0.21403 0.39279 0.41051 1.15931 0.83121 0.83222 0.76580 0.91753 1.03160 1.12587 0.17561 0.31720 0.41453 1.15917 0.83116 0.83660 0.54934 0.95892 1.05437 1.07239 -0.14234 0.29182 0.33728 1.17430 0.81424 0.72342 0.62007 0.85718 0.87861 0.91791 0.04752 0.14002 0.19254 1.17430 0.81425 0.72297 0.61982 0.85690 0.88019 0.91804 0.04551 0.13991 0.18951 1.17431 0.81422 0.72611 0.60392 0.85542 0.87757 0.92097 0.04311 0.13984 0.19934 1.17429 0.81423 0.72621 0.60865 0.84834 0.88011 0.93192 0.03200 0.13154 0.22165 1.17436 0.81430 0.73098 0.61648 0.80861 0.87022 0.93486 0.05851 0.13549 0.24971 1.17433 0.81430 0.73584 0.65572 0.78517 0.87807 0.96744 0.05305 0.13784 0.23635 1.17444 0.81459 0.78325 0.27170 0.93274 0.79802 0.81152 0.10406 0.14892 0.15260 0.51330 0.29552 0.51322 0.29415 0.51315 0.29156 0.51322 0.29549 0.51172 0.26983 0.51344 0.30533 0.51254 0.26963 0.51257 0.27052 0.51640 0.27655 0.51450 0.30690 0.51193 0.25655 0.51188 0.25562 0.50310 0.23806 0.50345 0.22276</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.193079 -0.570887 0.051295 -0.365804 -0.361387 -0.354819 -0.368936 -0.393525 -0.438104 0.008150 0.191179 0.192628 0.195288 0.191283 0.218449 0.181230 0.217827 0.216909 0.207049 0.178604 0.231519 0.232495 0.258842 0.273794</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.66289110e+00 -2.73924243e-01 -4.00428795e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2266 -0.6962 -1.0178</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4029</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.6278 -61.6303 -60.1931</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.8837 5.8526 1.9260</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.8108 7.1868 8.6240 -9.8837 5.8526 1.9260</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-202.6792 -9.5354 1.8917 15.4460 -4.2278 -34.0754 15.0769 -3.8259 -0.3762 -11.1668</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5493.2526 -189.1805 -101.5179 -334.4984 161.8119 -57.5722 1.2411 -17.4600 0.4989 -845.3573 -812.9409 -42.0035 61.5037 -0.0908 -18.6634</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-459.252015</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.006E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.697E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.7549077,5.3431951,6.4117126,-7.348258,4.3512489,1.4319063</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6628911 -0.2739242 -0.4004288</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.63654951"
                        y3="0.52033918"
                        z3="0.03123482">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000200273 0.000054350 0.000057537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000064299 -0.000028132 0.000024875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000042689 -0.000000321 0.000036870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000018335 -0.000057343 0.000000496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003352 0.000028408 -0.000000737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019344 0.000025821 -0.000009343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005578 -0.000013975 0.000007353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000081834 0.000063835 -0.000010159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000082348 -0.000035630 -0.000001422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000049959 -0.000014465 -0.000104467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002652 0.000016642 0.000000561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003253 0.000005230 0.000005644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004602 -0.000013424 -0.000002834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005737 -0.000006954 -0.000004047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014860 -0.000002628 -0.000003098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007610 -0.000009217 -0.000010255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012323 0.000000062 0.000005948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014838 -0.000001746 -0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010257 -0.000009810 0.000018045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000028384 -0.000012296 0.000019276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013542 0.000003760 -0.000008854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010280 0.000012592 -0.000006660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019530 -0.000015957 -0.000005007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007435 0.000011199 -0.000008884</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.61766884"
                        y3="-0.2996618"
                        z3="-0.03666809"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.22103532"
                        y3="0.21149443"
                        z3="0.01239516"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.81782114"
                        y3="0.43663186"
                        z3="-0.02528818"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55931772"
                        y3="-0.46012984"
                        z3="-0.00545329"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.13407217"
                        y3="-0.37169407"
                        z3="-0.02095837"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75317825"
                        y3="0.35345854"
                        z3="-0.00526464"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.39045053"
                        y3="0.52270746"
                        z3="-0.04460235"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.99575418"
                        y3="-0.5609359"
                        z3="0.015708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.43393888"
                        y3="0.29602736"
                        z3="0.02403566"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.78615099"
                        y3="1.09148592"
                        z3="-0.92109854"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.79887312"
                        y3="1.11205766"
                        z3="0.85520259"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.59292627"
                        y3="-1.11480709"
                        z3="0.89026508"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.57903585"
                        y3="-1.13519163"
                        z3="-0.88670353"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.18662914"
                        y3="-1.01934305"
                        z3="0.87543176"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.15145079"
                        y3="-1.04837784"
                        z3="-0.90227975"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.78524428"
                        y3="1.02370053"
                        z3="0.87515928"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.79920061"
                        y3="1.00183657"
                        z3="-0.90138948"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.39767168"
                        y3="1.15445141"
                        z3="0.86496634"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.31588826"
                        y3="1.21947312"
                        z3="-0.91738819"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.97928533"
                        y3="-1.23095998"
                        z3="-0.86791106"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.96776368"
                        y3="-1.20622122"
                        z3="0.91725417"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.70067674"
                        y3="-0.92325221"
                        z3="-0.84643474"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.4815168"
                        y3="0.22581058"
                        z3="0.12858737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,8,9,10,2,3,1/CRV:7.2,9.2,10.1/rA:24O1NN2CCCCCCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146878</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.63655"
                        y3="0.52034"
                        z3="0.03124"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.61767"
                        y3="-0.29966"
                        z3="-0.03667"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.22104"
                        y3="0.21149"
                        z3="0.0124"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.81782"
                        y3="0.43663"
                        z3="-0.02529"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55932"
                        y3="-0.46013"
                        z3="-0.00545"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.13407"
                        y3="-0.37169"
                        z3="-0.02096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75318"
                        y3="0.35346"
                        z3="-0.00527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.39045"
                        y3="0.52271"
                        z3="-0.0446"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.99575"
                        y3="-0.56094"
                        z3="0.01571"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.43394"
                        y3="0.29603"
                        z3="0.02404"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.78615"
                        y3="1.09149"
                        z3="-0.9211"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.79887"
                        y3="1.11206"
                        z3="0.8552"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.59293"
                        y3="-1.11481"
                        z3="0.89027"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.57904"
                        y3="-1.13519"
                        z3="-0.8867"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.18663"
                        y3="-1.01934"
                        z3="0.87543"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.15145"
                        y3="-1.04838"
                        z3="-0.90228"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.78524"
                        y3="1.0237"
                        z3="0.87516"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7992"
                        y3="1.00184"
                        z3="-0.90139"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.39767"
                        y3="1.15445"
                        z3="0.86497"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.31589"
                        y3="1.21947"
                        z3="-0.91739"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.97929"
                        y3="-1.23096"
                        z3="-0.86791"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.96776"
                        y3="-1.20622"
                        z3="0.91725"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.70068"
                        y3="-0.92325"
                        z3="-0.84644"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.48152"
                        y3="0.22581"
                        z3="0.12859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <formula concise="C 7 H 14 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,8,9,10,2,3,1/CRV:7.2,9.2,10.1/rA:24O1NN2CCCCCCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;/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-2676.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=000146878-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">000146878</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000200 0.000041 0.015218 0.003732</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">-5.634095e-07</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">474.1698393101</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.63655"
                                 y3="0.520339"
                                 z3="0.031235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-5.617669"
                                 y3="-0.299662"
                                 z3="-0.036668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.221035"
                                 y3="0.211494"
                                 z3="0.012395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.817821"
                                 y3="0.436632"
                                 z3="-0.025288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.559318"
                                 y3="-0.46013"
                                 z3="-0.005453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.134072"
                                 y3="-0.371694"
                                 z3="-0.020958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.753178"
                                 y3="0.353459"
                                 z3="-0.005265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.390451"
                                 y3="0.522707"
                                 z3="-0.044602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.995754"
                                 y3="-0.560936"
                                 z3="0.015708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.433939"
                                 y3="0.296027"
                                 z3="0.024036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.786151"
                                 y3="1.091486"
                                 z3="-0.921099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.798873"
                                 y3="1.112058"
                                 z3="0.855203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.592926"
                                 y3="-1.114807"
                                 z3="0.890265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.579036"
                                 y3="-1.135192"
                                 z3="-0.886704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.186629"
                                 y3="-1.019343"
                                 z3="0.875432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.151451"
                                 y3="-1.048378"
                                 z3="-0.90228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.785244"
                                 y3="1.023701"
                                 z3="0.875159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.799201"
                                 y3="1.001837"
                                 z3="-0.901389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.397672"
                                 y3="1.154451"
                                 z3="0.864966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.315888"
                                 y3="1.219473"
                                 z3="-0.917388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.979285"
                                 y3="-1.23096"
                                 z3="-0.867911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.967764"
                                 y3="-1.206221"
                                 z3="0.917254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.700677"
                                 y3="-0.923252"
                                 z3="-0.846435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.481517"
                                 y3="0.225811"
                                 z3="0.128587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,8,9,10,2,3,1/CRV:7.2,9.2,10.1/rA:24O1NN2CCCCCCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 11.284257 0.000000 2.435252 8.853608 0.000000 7.455055 3.870543 5.044024 0.000000 6.273073 5.060992 3.839592 1.545447 0.000000 8.816023 2.484691 6.381897 1.544644 2.576319 0.000000 4.886359 6.404315 2.472000 2.572422 1.544206 3.954340 0.000000 10.027288 1.477301 7.618059 2.574142 3.955386 1.542401 5.146563 0.000000 3.797998 7.618085 1.448438 3.942103 2.557147 5.133446 1.542904 6.477772 0.000000 1.223373 10.069427 1.215902 6.253535 5.050273 7.597543 3.681326 8.827568 2.584415 0.000000 7.505307 4.171096 5.168918 1.110096 2.179688 2.183584 2.798505 2.806089 4.232128 6.341574 0.000000 7.504303 4.167924 5.169218 1.109876 2.179220 2.179893 2.798007 2.805933 4.231177 6.340717 1.776467 0.000000 6.497538 5.174138 4.132315 2.178432 1.109974 2.799994 2.183981 4.239885 2.787990 5.292464 3.093954 2.532679 0.000000 6.497454 5.177692 4.130676 2.178820 1.110271 2.803686 2.183532 4.240831 2.788129 5.292235 2.533062 3.093925 1.777140 0.000000 8.996209 2.694406 6.581637 2.191984 2.826914 1.107125 4.264070 2.161844 5.273173 7.779983 3.105553 2.543452 2.595502 3.149299 0.000000 8.975594 2.718840 6.559915 2.180124 2.805261 1.111275 4.244515 2.176934 5.251097 7.759100 2.538389 3.096078 3.124689 2.573927 1.778297 0.000000 4.949823 6.601516 2.708712 2.816275 2.187482 4.255724 1.106977 5.280604 2.171420 3.816660 3.137389 2.585704 2.544169 3.102618 4.466520 4.790654 0.000000 4.949906 6.604382 2.706460 2.817058 2.187607 4.258214 1.107046 5.281679 2.171420 3.816530 2.586981 3.138113 3.102938 2.542960 4.809273 4.450959 1.776737 0.000000 10.088747 2.101376 7.724037 2.821958 4.254111 2.170407 5.284898 1.107460 6.673806 8.912991 3.164496 2.599163 4.430154 4.784641 2.488396 3.086856 5.184575 5.490974 0.000000 10.021961 2.185880 7.660661 2.765686 4.214797 2.175336 5.222775 1.119285 6.623998 8.848644 2.532975 3.080419 4.751517 4.416950 3.082487 2.549370 5.410462 5.119742 1.785414 0.000000 4.153444 7.698830 2.097035 4.231890 2.789716 5.253769 2.181257 6.657832 1.109047 3.025324 4.424375 4.767949 3.117843 2.560182 5.456253 5.134099 3.089907 2.525688 7.025570 6.755462 0.000000 4.150425 7.698741 2.097468 4.232966 2.791806 5.254085 2.181482 6.658923 1.109036 3.022682 4.769788 4.423327 2.562463 3.121778 5.157949 5.435253 2.524416 3.090068 6.789277 6.980987 1.785374 0.000000 11.462416 1.025416 9.034500 4.195252 5.230230 2.751925 6.632481 2.109603 7.753039 10.244745 4.403210 4.718277 5.398328 5.126182 3.048688 2.552906 6.987251 6.779189 2.990579 2.552243 7.686154 7.873732 0.000000 12.122037 1.024531 9.703258 4.670994 5.963298 3.403640 7.237059 2.119127 8.514449 10.916183 4.888527 4.820846 6.087110 6.141859 3.600621 3.711547 7.348457 7.394046 2.397298 2.602187 8.642937 8.605990 1.697270 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.832731"
                                 y3="-0.308791"
                                 z3="-0.020682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="5.439873"
                                 y3="0.200649"
                                 z3="0.036929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.409585"
                                 y3="-0.066585"
                                 z3="-0.008342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.621329"
                                 y3="-0.430016"
                                 z3="-0.008722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.387762"
                                 y3="0.500212"
                                 z3="0.028609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.959151"
                                 y3="0.340969"
                                 z3="0.033012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.946495"
                                 y3="-0.276278"
                                 z3="-0.008744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.190696"
                                 y3="-0.58672"
                                 z3="-0.008069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.163669"
                                 y3="0.67109"
                                 z3="0.030428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.624407"
                                 y3="-0.117788"
                                 z3="-0.010107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.580402"
                                 y3="-1.055059"
                                 z3="-0.925215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.575322"
                                 y3="-1.132187"
                                 z3="0.849569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.430622"
                                 y3="1.125027"
                                 z3="0.945021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.434535"
                                 y3="1.202022"
                                 z3="-0.830446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.020752"
                                 y3="0.958216"
                                 z3="0.950039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.003632"
                                 y3="1.044467"
                                 z3="-0.826083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.005471"
                                 y3="-0.972904"
                                 z3="0.84953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.001588"
                                 y3="-0.894443"
                                 z3="-0.92547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.171764"
                                 y3="-1.246894"
                                 z3="0.880907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.105522"
                                 y3="-1.253178"
                                 z3="-0.903266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.120258"
                                 y3="1.368031"
                                 z3="-0.831184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.126739"
                                 y3="1.286492"
                                 z3="0.952315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.547805"
                                 y3="0.847015"
                                 z3="-0.751765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.28734"
                                 y3="-0.353537"
                                 z3="0.19295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">128.08769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,8,9,10,2,3,1/CRV:7.2,9.2,10.1/rA:24O1NN2CCCCCCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.9663053 0.2604271 0.2570374</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= 3916 NPrTT= 19558 LenC2= 3459 LenP2D= 11874.</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= 128 RedAO= T EigKep= 2.07D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</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= 122 122 122 122 123 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-458.993556910891</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.081451661236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087894750345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.118981071323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037529410087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-458.448843179489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.670137891835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.182945874655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.734102695166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.241850776253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058904901598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.251121082699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009270306446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.251775276680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000654193982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.251793254302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017977621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252008102709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000214848408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252007822070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000280639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252008190730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252008201277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252008207401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252008207897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252008207933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-459.252008207934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-459.252008208</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.568964101676e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.018027881484e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.277096237984e+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=35227678.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69502 IEndB=       69502 NGot=   939524096 MDV=   905369699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   905369699 LenY=   905352874</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=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523724 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=35165264.</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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.64D+02 7.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 2.55D+02 5.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 5.24D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 2.68D-04 2.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 5.18D-08 3.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 1.48D-12 1.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.63D-15 1.33D-09 XBig12= 1.63D-16 1.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.15D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 323 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 93.04 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">139.865 3.889 72.952 0.861 -1.107 66.294</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">216.615 10.877 116.102 2.275 -2.424 110.243</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">PT587.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T13:01:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-18.79731 -14.02968 -13.96970 -10.02435 -9.96255 -9.91839 -9.90539 -9.90178 -9.89630 -9.88984 -0.99435 -0.87511 -0.79506 -0.74219 -0.70512 -0.65265 -0.58919 -0.53528 -0.52341 -0.48682 -0.44898 -0.44031 -0.41873 -0.41487 -0.40758 -0.39785 -0.38636 -0.36656 -0.36182 -0.35331 -0.32796 -0.31816 -0.29714 -0.29457 -0.28977 -0.28239 -0.24308 -0.23699 -0.17199</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.01209 0.01393 0.04943 0.06307 0.07964 0.08518 0.09998 0.10560 0.12377 0.13428 0.14067 0.14269 0.15329 0.16171 0.17177 0.18114 0.18566 0.19072 0.19571 0.21581 0.22066 0.22223 0.22811 0.24087 0.24756 0.24994 0.25787 0.29499 0.29946 0.30447 0.31578 0.31900 0.33868 0.34093 0.35054 0.36567 0.38915 0.42316 0.42635 0.43582 0.47043 0.48217 0.49341 0.51452 0.52477 0.55254 0.57843 0.61798 0.64522 0.65211 0.69740 0.75995 0.79110 0.79703 0.82831 0.84497 0.87409 0.89201 0.93907 0.94430 0.96628 0.97488 0.98852 0.99398 1.00204 1.06394 1.06596 1.10224 1.13481 1.14743 1.15217 1.16313 1.19267 1.21366 1.25938 1.33924 1.41766 1.50756 1.59731 22.35144 22.47134 22.54062 22.58744 22.62998 22.66076 22.67534 31.46652 31.46970 41.46850</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.193081 -0.570895 0.051288 -0.365806 -0.361376 -0.354799 -0.368917 -0.393516 -0.438128 0.008164 0.191174 0.192626 0.195280 0.191278 0.218440 0.181226 0.217821 0.216900 0.207049 0.178601 0.231526 0.232505 0.258843 0.273795</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.193081 -0.038257 0.051288 0.017994 0.025182 0.044867 0.065805 -0.007865 0.025903 0.008164</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.67358962e+00 2.40264632e-01 -3.76794076e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.39864781e+02 3.88930131e+00 7.29516284e+01 8.61108709e-01 -1.10680493e+00 6.62938599e+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">-2.9055 -0.0011 -0.0007 -0.0004 5.8089 19.3891 35.8277 45.5731 53.2360</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">19.9276 45.1861 53.1249 72.5431 100.0647 113.7331 130.5010 156.4613 198.8501 231.3066 244.8894 359.3321 434.9842 487.5892 502.0263 528.2261 603.7139 728.7899 748.6581 790.6379 842.5770 869.9758 946.7186 980.8418 1009.4306 1043.5833 1065.4110 1078.4131 1098.2195 1118.6588 1150.0801 1201.4203 1225.9966 1252.1070 1277.7424 1281.7157 1292.3645 1296.0459 1300.7654 1335.4485 1359.2207 1367.0226 1389.7957 1410.8452 1462.6316 1465.8796 1466.9983 1476.0176 1485.9656 1493.5287 1637.9252 2328.0599 2860.5780 2954.1654 2956.7357 2960.8645 2964.8935 2992.1190 2993.3820 3007.8504 3009.0284 3017.9030 3045.7877 3061.3165 3452.4906 3580.1177</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">6.2444 6.1852 4.7290 1.6925 5.1653 3.0983 1.8130 2.2574 3.0910 3.9757 1.3544 3.2450 3.9360 2.9043 12.3311 11.8776 1.2849 1.0656 1.0943 1.1557 6.6262 1.2272 1.8140 1.4251 4.7601 2.3465 2.8658 2.1641 3.0112 2.1152 1.4498 1.4232 1.3089 1.3389 1.1930 1.0557 1.1033 1.2222 1.1352 1.3508 1.5611 1.4493 1.4633 11.9367 1.0795 1.0695 1.0816 1.0900 1.0958 1.0916 1.0941 12.3330 1.0717 1.0588 1.0623 1.0576 1.0616 1.0630 1.0935 1.0930 1.0956 1.1020 1.1024 1.1051 1.0448 1.0975</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0015 0.0074 0.0079 0.0052 0.0305 0.0236 0.0182 0.0326 0.0720 0.1253 0.0479 0.2469 0.4388 0.4068 1.8311 1.9526 0.2759 0.3335 0.3614 0.4257 2.7716 0.5472 0.9579 0.8078 2.8577 1.5057 1.9166 1.4828 2.1398 1.5596 1.1298 1.2103 1.1591 1.2368 1.1476 1.0218 1.0857 1.2096 1.1317 1.4194 1.6993 1.5957 1.6653 13.9989 1.3606 1.3541 1.3714 1.3991 1.4256 1.4346 1.7294 39.3830 5.1668 5.4442 5.4715 5.4629 5.4981 5.6074 5.7729 5.8259 5.8444 5.9133 6.0255 6.1017 7.3376 8.2878</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.5368 0.8480 1.2476 5.8312 3.1570 3.0933 0.8524 1.5480 19.2134 2.4340 37.1510 32.0806 12.1695 10.0428 15.2789 16.9832 225.1247 13.4084 0.4966 1.0457 18.9179 0.0097 0.2232 0.9344 17.6749 3.6719 3.4744 0.0715 8.4451 15.9830 1.4928 3.2280 0.9782 0.9286 0.0452 1.3230 4.5328 2.1234 2.8336 8.8686 5.8349 41.3819 18.4680 1.2366 2.4160 0.1757 6.8126 8.9594 12.7597 9.0585 40.1041 955.0874 114.8164 1.0431 2.7784 18.6472 100.6977 41.2995 11.3199 41.6219 10.6539 0.9472 60.7048 121.7693 1.6911 0.1708</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.41" size="3">0.000030941 -0.000003875 -0.000002346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000019171 -0.000016953 0.000015019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000039587 0.000002312 0.000014103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000001005 0.000000957 -0.000013877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000002700 0.000002943 -0.000000640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000003633 -0.000014805 -0.000005962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000006726 0.000012112 -0.000005620</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-5.617669"
                        y3="-0.299662"
                        z3="-0.036668"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.221035"
                        y3="0.211494"
                        z3="0.012395"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.817821"
                        y3="0.436632"
                        z3="-0.025288"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.559318"
                        y3="-0.46013"
                        z3="-0.005453"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.134072"
                        y3="-0.371694"
                        z3="-0.020958"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.753178"
                        y3="0.353459"
                        z3="-0.005265"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.390451"
                        y3="0.522707"
                        z3="-0.044602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.995754"
                        y3="-0.560936"
                        z3="0.015708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.433939"
                        y3="0.296027"
                        z3="0.024036"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.786151"
                        y3="1.091486"
                        z3="-0.921099"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.798873"
                        y3="1.112058"
                        z3="0.855203"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.592926"
                        y3="-1.114807"
                        z3="0.890265"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.579036"
                        y3="-1.135192"
                        z3="-0.886704"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.186629"
                        y3="-1.019343"
                        z3="0.875432"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.151451"
                        y3="-1.048378"
                        z3="-0.90228"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.785244"
                        y3="1.023701"
                        z3="0.875159"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.799201"
                        y3="1.001837"
                        z3="-0.901389"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.397672"
                        y3="1.154451"
                        z3="0.864966"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.315888"
                        y3="1.219473"
                        z3="-0.917388"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.979285"
                        y3="-1.23096"
                        z3="-0.867911"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.967764"
                        y3="-1.206221"
                        z3="0.917254"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.700677"
                        y3="-0.923252"
                        z3="-0.846435"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.481517"
                        y3="0.225811"
                        z3="0.128587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">128.08769999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,8,9,10,2,3,1/CRV:7.2,9.2,10.1/rA:24O1NN2CCCCCCC2HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s3s7;s1s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
