<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000199226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.47329"
                        y3="-0.66313"
                        z3="-0.20668"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.7021"
                        y3="1.42606"
                        z3="0.18527"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.29034"
                        y3="-0.20024"
                        z3="-0.20205"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.00843"
                        y3="0.38944"
                        z3="0.30214"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.15283"
                        y3="-0.41837"
                        z3="-0.30318"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.36683"
                        y3="0.83359"
                        z3="-0.24289"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.71583"
                        y3="-1.3600"
                        z3="0.63645"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.46348"
                        y3="0.27015"
                        z3="-0.07317"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.83539"
                        y3="-0.18235"
                        z3="-0.06355"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.92829"
                        y3="0.40451"
                        z3="1.40958"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.92269"
                        y3="1.4503"
                        z3="-0.02976"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.01123"
                        y3="-0.54812"
                        z3="-1.39983"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.17602"
                        y3="-1.45428"
                        z3="0.09612"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.61653"
                        y3="1.28414"
                        z3="0.72854"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.28166"
                        y3="0.38058"
                        z3="-0.65857"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.06594"
                        y3="1.63767"
                        z3="-0.93453"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.92292"
                        y3="-2.12434"
                        z3="0.62849"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.60892"
                        y3="-1.81851"
                        z3="0.18126"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.94979"
                        y3="-1.11537"
                        z3="1.68288"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.41176"
                        y3="-1.10905"
                        z3="0.02275"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.92539"
                        y3="0.44203"
                        z3="0.83177"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.10475"
                        y3="0.38499"
                        z3="-0.95936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
               </bondArray>
               <formula concise="C 6 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</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/C6H13NO2/c1-7(2)5-4-6(8)9-3/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28651.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=000199226.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000199226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 12 12 12 12 12 12 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="22">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 0 0 0 0 0 0 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="22">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 9 8 4 6 7 5 10 11 8 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.3815 1.4515 1.2082 1.4984 1.4931 1.493 1.5387 1.1104 1.1149 1.4983 1.1164 1.1105 1.0996 1.1022 1.1025 1.1014 1.1023 1.0998 1.0947 1.0952 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">8 4 4 6 3 3 3 5 5 10 4 4 4 8 8 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">9 6 7 7 5 10 11 10 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">116.9121 110.7034 111.1326 110.3494 107.8602 113.7442 109.8825 110.1815 108.9303 106.1669 111.0119 109.6662 111.3499 109.4364 110.8081 104.3511 115.0423 108.9138 108.9894 108.2458 108.5042 106.8393 109.2597 108.7896 114.9727 106.9568 108.3239 108.2447 121.5073 108.3088 130.1837 102.7945 110.2763 108.7879 112.0164 111.9562 110.7007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">9 9 8 8 8 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 10 10 10 11 11 11 4 4 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">8 8 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">2 5 20 21 22 5 10 11 5 10 11 14 15 16 14 15 16 17 18 19 17 18 19 8 12 13 8 12 13 8 12 13 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-1.8724 178.0086 167.4725 47.8878 -73.6949 -152.3237 85.1473 -33.7049 84.6766 -37.8523 -156.7046 -60.7665 177.539 61.3229 62.686 -59.0086 -175.2247 -58.5595 -174.9962 63.4527 178.2375 61.8008 -59.7503 168.58 47.528 -67.4525 -66.729 172.219 57.2386 49.354 -71.698 173.3216 159.7949 -20.338 -79.0179 100.8492 35.5191 -144.6137</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">106</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3240 NPrTT= 16159 LenC2= 3056 LenP2D= 10700.</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= 116 RedAO= T EigKep= 4.08D-03 NBF= 116</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 106</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="60">0.00123 0.00151 0.00391 0.00466 0.00567 0.00791 0.01934 0.02031 0.03711 0.04527 0.04602 0.05317 0.05444 0.06851 0.06866 0.07234 0.07286 0.09127 0.09417 0.10178 0.10546 0.12552 0.13062 0.15419 0.15970 0.15993 0.16008 0.16020 0.16051 0.16099 0.16189 0.16454 0.18013 0.19048 0.21677 0.23542 0.24579 0.27080 0.27499 0.29307 0.29480 0.31829 0.32157 0.32405 0.32606 0.32630 0.33394 0.33432 0.33435 0.33679 0.33721 0.33820 0.34115 0.34272 0.34321 0.34669 0.35430 0.40426 0.49573 0.90799</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33788442D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099389 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="96">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="96">2.64597 2.80364 2.36710 2.79945 2.79368 2.79243 2.91238 2.11857 2.08720 2.86909 2.09454 2.08497 2.11660 2.08788 2.08690 2.08520 2.08727 2.11797 2.07666 2.08443 2.08449 2.01810 1.95035 1.97726 1.94708 1.95231 1.95631 1.89140 1.91165 1.88698 1.86155 1.95717 1.88869 1.97116 1.88848 1.89262 1.86168 1.98033 1.91242 1.91442 1.88285 1.88545 1.88585 1.92931 1.90953 1.97332 1.87724 1.88613 1.88537 2.14037 1.92817 2.21445 1.82865 1.92436 1.92576 1.94018 1.94088 1.90337 -0.02590 3.09611 -3.11505 1.07912 -1.02447 -2.87159 1.25660 -0.79303 1.19427 -0.96072 -3.01035 -1.12419 3.05353 0.98605 1.10936 -0.99611 -3.06359 -1.04775 -3.11190 1.06931 3.01639 0.95225 -1.14973 2.91416 0.83256 -1.22426 -1.18905 3.01253 0.95571 0.83299 -1.24861 2.97775 2.78730 -0.37491 -1.41416 1.70681 0.59877 -2.56343</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="96">-0.00004 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="96">-0.00006 0.00001 -0.00002 -0.00008 -0.00003 -0.00007 0.00005 0.00003 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00006 0.00002 0.00003 0.00008 -0.00001 -0.00009 0.00003 -0.00005 0.00001 0.00009 -0.00017 0.00015 0.00007 -0.00014 0.00001 0.00004 0.00003 0.00000 -0.00004 -0.00006 0.00006 -0.00002 0.00000 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00000 -0.00003 0.00011 0.00091 0.00097 0.00090 0.00016 0.00019 0.00021 0.00007 0.00010 0.00012 -0.00005 -0.00009 -0.00007 0.00006 0.00002 0.00004 -0.00020 -0.00016 -0.00014 -0.00029 -0.00025 -0.00023 0.00110 0.00085 0.00107 0.00117 0.00092 0.00113 0.00108 0.00083 0.00104 -0.00059 -0.00044 -0.00037 -0.00022 -0.00042 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="96">-0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00006 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00006 0.00006 0.00001 0.00005 0.00000 0.00009 -0.00012 0.00001 -0.00002 -0.00007 0.00002 0.00002 -0.00004 0.00005 0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00008 0.00002 -0.00010 0.00001 -0.00006 -0.00003 0.00003 0.00005 0.00000 0.00002 -0.00013 0.00011 0.00010 0.00016 0.00017 0.00028 0.00026 0.00005 0.00017 0.00014 0.00015 0.00011 0.00012 0.00029 0.00024 0.00026 -0.00013 -0.00009 -0.00013 -0.00027 -0.00023 -0.00027 0.00022 0.00030 0.00024 0.00017 0.00025 0.00019 0.00008 0.00016 0.00010 -0.00016 -0.00032 -0.00020 -0.00036 -0.00016 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="96">-0.00009 -0.00002 -0.00002 -0.00011 -0.00005 -0.00013 0.00004 0.00005 0.00000 -0.00007 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00011 0.00003 0.00008 0.00008 0.00007 -0.00020 0.00004 -0.00007 -0.00006 0.00011 -0.00016 0.00011 0.00011 -0.00011 0.00003 0.00007 -0.00001 0.00002 -0.00005 -0.00006 0.00004 0.00000 0.00002 -0.00009 0.00001 0.00000 0.00004 0.00006 -0.00010 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00102 0.00107 0.00107 0.00033 0.00047 0.00047 0.00012 0.00027 0.00027 0.00010 0.00002 0.00006 0.00035 0.00026 0.00030 -0.00033 -0.00025 -0.00027 -0.00056 -0.00049 -0.00050 0.00132 0.00115 0.00130 0.00133 0.00117 0.00132 0.00116 0.00099 0.00114 -0.00074 -0.00075 -0.00057 -0.00058 -0.00058 -0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="96">2.64588 2.80362 2.36708 2.79934 2.79362 2.79230 2.91241 2.11862 2.08720 2.86902 2.09452 2.08499 2.11660 2.08790 2.08691 2.08522 2.08728 2.11795 2.07667 2.08443 2.08449 2.01808 1.95044 1.97737 1.94711 1.95239 1.95639 1.89147 1.91145 1.88702 1.86148 1.95710 1.88880 1.97101 1.88859 1.89273 1.86157 1.98035 1.91249 1.91441 1.88287 1.88541 1.88579 1.92935 1.90953 1.97334 1.87715 1.88614 1.88537 2.14041 1.92824 2.21435 1.82863 1.92434 1.92580 1.94016 1.94091 1.90337 -0.02591 3.09609 -3.11402 1.08019 -1.02341 -2.87127 1.25708 -0.79256 1.19439 -0.96045 -3.01009 -1.12408 3.05355 0.98610 1.10971 -0.99585 -3.06329 -1.04808 -3.11215 1.06904 3.01583 0.95176 -1.15023 2.91548 0.83371 -1.22296 -1.18772 3.01370 0.95703 0.83415 -1.24762 2.97889 2.78655 -0.37566 -1.41473 1.70624 0.59819 -2.56402</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">0.000036 0.000008 0.003633 0.000994</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">-2.886597e-08</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">8 9 8 4 6 7 5 10 11 8 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4002 1.4836 1.2526 1.4814 1.4783 1.4777 1.5412 1.1211 1.1045 1.5183 1.1084 1.1033 1.1201 1.1049 1.1043 1.1034 1.1045 1.1208 1.0989 1.103 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">8 4 4 6 3 3 3 5 5 10 4 4 4 8 8 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 1 1 1 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">9 6 7 7 5 10 11 10 11 11 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 5 5 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">115.6285 111.747 113.2886 111.5596 111.8591 112.0884 108.3692 109.5296 108.116 106.6589 112.1374 108.214 112.9394 108.202 108.4389 106.6663 113.4643 109.5735 109.688 107.8794 108.0284 108.0512 110.5414 109.4081 113.063 107.558 108.0672 108.0237 122.6342 110.4763 126.8786 104.7742 110.2577 110.3381 111.1642 111.2041 109.055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">9 9 8 8 8 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 10 10 10 11 11 11 4 4 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 8 9 9 9 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">2 5 20 21 22 5 10 11 5 10 11 14 15 16 14 15 16 17 18 19 17 18 19 8 12 13 8 12 13 8 12 13 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">-1.4838 177.3942 -178.479 61.8288 -58.6981 -164.5303 71.9981 -45.4373 68.4265 -55.0451 -172.4805 -64.4113 174.9544 56.4963 63.5616 -57.0727 -175.5308 -60.0319 -178.2986 61.2668 172.8265 54.5597 -65.8749 166.9693 47.7022 -70.1451 -68.1274 172.6055 54.7582 47.7268 -71.5403 170.6124 159.7004 -21.4808 -81.0255 97.7933 34.3073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.473286"
                                 y3="-0.663131"
                                 z3="-0.206675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.702101"
                                 y3="1.426064"
                                 z3="0.185265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.290341"
                                 y3="-0.200235"
                                 z3="-0.202052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.008428"
                                 y3="0.389441"
                                 z3="0.302138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.152833"
                                 y3="-0.418365"
                                 z3="-0.303175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.366827"
                                 y3="0.833587"
                                 z3="-0.242892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.715834"
                                 y3="-1.360004"
                                 z3="0.636448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.463481"
                                 y3="0.270151"
                                 z3="-0.073173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.835386"
                                 y3="-0.182351"
                                 z3="-0.063547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.92829"
                                 y3="0.404505"
                                 z3="1.409583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.922691"
                                 y3="1.450298"
                                 z3="-0.029755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.011234"
                                 y3="-0.548115"
                                 z3="-1.39983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.176015"
                                 y3="-1.454284"
                                 z3="0.096123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.616534"
                                 y3="1.28414"
                                 z3="0.728543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.281663"
                                 y3="0.380579"
                                 z3="-0.658566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.065937"
                                 y3="1.637672"
                                 z3="-0.934531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.922917"
                                 y3="-2.124339"
                                 z3="0.628491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.608916"
                                 y3="-1.818511"
                                 z3="0.181261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.949793"
                                 y3="-1.115372"
                                 z3="1.682883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.411762"
                                 y3="-1.109046"
                                 z3="0.022752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.925393"
                                 y3="0.442026"
                                 z3="0.831769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.10475"
                                 y3="0.384989"
                                 z3="-0.95936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-7(2)5-4-6(8)9-3/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3942927 0.6334897 0.5781995</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.03167 0.06026 0.07235 0.09590 0.10205 0.10994 0.11204 0.13073 0.14542 0.14993 0.15607 0.16759 0.17012 0.17829 0.19285 0.19818 0.19830 0.21872 0.22239 0.22777 0.22921 0.24039 0.25543 0.25652 0.28869 0.29792 0.30364 0.30934 0.32785 0.33480 0.34262 0.36747 0.37921 0.38873 0.42508 0.43264 0.44147 0.48473 0.51065 0.55953 0.60306 0.65084 0.67338 0.68378 0.74172 0.79376 0.81283 0.82536 0.83671 0.85525 0.87504 0.91025 0.94226 0.96308 1.00195 1.02360 1.03505 1.05507 1.06727 1.07880 1.09997 1.11137 1.13008 1.15647 1.20428 1.24978 1.26774 1.41404 1.48142 1.63122 1.72364 22.40357 22.50972 22.53359 22.58814 22.60025 22.66542 31.52451 41.50366 41.55110</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="116">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  </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="2.514539"
                                 y3="-0.735499"
                                 z3="-0.060021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.682519"
                                 y3="1.438938"
                                 z3="-0.088202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.344374"
                                 y3="-0.144322"
                                 z3="-0.215497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.033625"
                                 y3="0.413668"
                                 z3="0.190888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.134853"
                                 y3="-0.494649"
                                 z3="-0.238996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.418026"
                                 y3="0.869196"
                                 z3="-0.140868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.70774"
                                 y3="-1.375223"
                                 z3="0.516909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.477432"
                                 y3="0.203539"
                                 z3="-0.116027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.886332"
                                 y3="-0.173679"
                                 z3="0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.978147"
                                 y3="0.598239"
                                 z3="1.295294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.905228"
                                 y3="1.394288"
                                 z3="-0.300861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.014958"
                                 y3="-0.772319"
                                 z3="-1.301524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.178563"
                                 y3="-1.438036"
                                 z3="0.331458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.616415"
                                 y3="1.232936"
                                 z3="0.899738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.357591"
                                 y3="0.442891"
                                 z3="-0.536087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.149953"
                                 y3="1.741638"
                                 z3="-0.762595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.955759"
                                 y3="-2.164259"
                                 z3="0.345077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.676872"
                                 y3="-1.75165"
                                 z3="0.143977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.799379"
                                 y3="-1.217284"
                                 z3="1.622714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.548233"
                                 y3="-1.050845"
                                 z3="0.010186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.011768"
                                 y3="0.429881"
                                 z3="0.915299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.079431"
                                 y3="0.462251"
                                 z3="-0.879768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-7(2)5-4-6(8)9-3/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.328353 0.000000 4.897214 4.328831 0.000000 3.738049 2.916592 1.481406 0.000000 2.398531 2.481284 2.503966 1.541163 0.000000 6.146293 5.132538 1.478349 2.450089 3.806921 0.000000 5.292853 5.249765 1.477691 2.471655 3.070364 2.444298 0.000000 1.400186 1.252616 3.838893 2.538456 1.518258 4.940569 4.517605 0.000000 1.483621 2.732254 6.234521 4.958544 3.772801 7.379786 6.722503 2.441044 0.000000 3.976757 3.114479 2.168055 1.121096 2.187972 2.844115 2.737138 2.859630 5.092664 0.000000 4.035939 2.596854 2.108494 1.104499 2.157239 2.572056 3.404113 2.670040 5.050589 1.785140 0.000000 2.817985 3.040269 2.645754 2.161375 1.108381 3.952539 3.304734 2.141245 4.156197 3.090247 2.547173 0.000000 2.470547 3.273374 2.887571 2.217649 1.103316 4.299053 2.892936 2.140577 3.931362 2.532464 3.097820 1.774052 0.000000 6.510336 5.394179 2.181439 2.800798 4.284072 1.120056 2.788322 5.295159 7.686235 2.742219 2.969513 4.673018 4.675349 0.000000 6.988664 6.138049 2.121471 3.402660 4.598836 1.104860 2.671394 5.855018 8.284350 3.846912 3.588774 4.573958 4.986703 1.798640 0.000000 6.222242 4.888683 2.122526 2.674224 4.008127 1.104338 3.398161 4.918993 7.332136 3.202969 2.317896 4.054457 4.731415 1.799920 1.787858 0.000000 4.710523 5.138855 2.131997 2.742228 2.738502 3.402384 1.103440 4.195936 6.181512 3.080590 3.766180 2.900948 2.254532 3.821827 3.652736 4.231911 0.000000 6.277560 6.241541 2.118556 3.417244 4.031869 2.648957 1.104533 5.518806 7.727393 3.759072 4.216257 4.056869 3.872710 3.079380 2.396221 3.647270 1.781269 0.000000 5.594769 5.483626 2.176533 2.797859 3.549349 2.801132 1.120779 4.830431 6.958381 2.592337 3.756096 4.062285 3.253338 2.682130 3.137615 3.816781 1.800226 1.800612 0.000000 2.059195 3.797501 6.955627 5.773612 4.455264 8.195771 7.280875 3.319523 1.098920 5.908626 5.984619 4.756141 4.398540 8.524579 9.046733 8.225401 6.607099 8.255991 7.524318 0.000000 2.133320 2.729581 6.481431 5.097159 4.149413 7.517335 6.969139 2.745491 1.103032 5.007194 5.156159 4.751222 4.303887 7.670353 8.494284 7.471699 6.531929 8.029272 7.043104 1.816473 0.000000 2.134356 2.706599 6.486482 5.224175 4.109251 7.544762 7.168870 2.724083 1.103067 5.507130 5.103983 4.297215 4.504989 7.936412 8.444041 7.342653 6.694947 8.130784 7.510078 1.816935 1.796634 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3980597 0.6245601 0.5632266</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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 3240 NPrTT= 16159 LenC2= 3052 LenP2D= 10679.</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= 116 RedAO= T EigKep= 3.99D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 114 115 115 115 115 MxSgAt= 22 MxSgA2= 22.</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">-440.830397723856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.901308115701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070910391845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.957699080727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056390965026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.612814344669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.344884736059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.010729695154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397915350485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.036414234263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025684539109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043161408014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006747173751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043312072213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150664200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043316751356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004679142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043317638273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000886917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043425528949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107890676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043425617717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043425614156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043425619487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043425620598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043425620615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.043425620605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-441.043425621</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">4.392629827204e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.960308616315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.150419732501e+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=24062547.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60354 IEndB=       60354 NGot=   402653184 MDV=   379564540</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   379564540 LenY=   379550643</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=   6786 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">-7.14355302e-02 -4.53037874e-01 2.43575564e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002421407 -0.019445204 -0.003322235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004407259 0.067422960 0.013744166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006700421 0.009904380 0.016486589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002072852 -0.000545470 -0.015449666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011171408 -0.002294240 -0.000917918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002947541 -0.007186916 -0.013347479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003324525 -0.003080539 -0.016665716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005078855 -0.057272785 -0.011008619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004795334 -0.004481112 0.000708906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001987549 -0.000863949 0.003483236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736523 -0.006611803 0.000048867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000264369 0.004265010 0.005515591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003412553 0.004870622 0.000105725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001003296 0.003042225 0.010225895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002124060 -0.001302188 0.000165241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001086439 0.001517043 0.000038967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001424623 -0.001477631 0.000761221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001809467 -0.000544717 -0.000332132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317330 0.005325587 0.009584790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007069867 0.000650762 0.000114442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003337787 0.003739170 0.003105502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005881610 0.004368795 -0.003045372</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067422960</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012610999</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">-441.051589721583</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051607362211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017640627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051606974431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000387779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051607509081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000534649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051607545045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051607552784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051607553102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051607553126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051607553139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-441.051607553</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">4.389275922252e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.952574817452e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.113639865737e+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=24061804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60354 IEndB=       60354 NGot=   402653184 MDV=   379564540</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   379564540 LenY=   379550643</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=   6786 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="116">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="116">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="116">-18.806017 -18.759777 -13.989512 -10.027743 -9.949560 -9.919764 -9.910005 -9.909431 -9.908209 -1.006019 -0.928390 -0.834986 -0.712239 -0.655882 -0.634797 -0.597556 -0.525600 -0.497156 -0.452558 -0.437034 -0.416056 -0.414166 -0.404755 -0.393065 -0.383280 -0.365637 -0.347585 -0.343307 -0.323080 -0.319517 -0.311430 -0.302394 -0.298510 -0.256696 -0.227068 -0.160850 -0.044053 0.043473 0.073359 0.091242 0.100358 0.110480 0.115951 0.131490 0.145675 0.150005 0.151148 0.164059 0.169983 0.173048 0.184368 0.188963 0.192641 0.209031 0.223084 0.227645 0.231755 0.242091 0.252319 0.255897 0.284960 0.289039 0.298325 0.311955 0.328977 0.335204 0.355954 0.367515 0.376527 0.384769 0.418475 0.428157 0.432564 0.485702 0.505504 0.516410 0.598825 0.645025 0.677661 0.686135 0.730162 0.791386 0.818282 0.822846 0.831209 0.846530 0.865548 0.908565 0.941275 0.964928 0.994537 1.014654 1.032113 1.039940 1.056765 1.074503 1.090812 1.131134 1.135078 1.153550 1.197570 1.249529 1.271689 1.392108 1.497582 1.639832 1.713132 22.394968 22.501008 22.527083 22.590863 22.595992 22.658151 31.525315 41.498665 41.541925</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="116">29.116123 29.117161 22.050261 15.957574 15.958600 15.958738 15.955265 15.957722 15.957797 2.490478 2.823944 1.746927 1.526534 1.600020 1.417786 1.536454 1.575353 1.726188 1.320697 1.110935 1.442423 1.158322 1.795096 1.258261 1.182145 1.479016 1.326649 1.044909 1.171388 1.402383 1.466528 2.127888 1.314482 2.304827 2.427846 1.657074 2.263998 2.000537 1.156865 1.257656 1.270230 1.290527 1.136177 1.334441 1.481814 1.209664 1.235358 1.418249 1.226391 1.290291 1.247024 1.243673 1.305715 1.850988 1.399224 1.216430 1.478658 1.182174 1.486122 1.321649 1.790087 1.710184 1.675501 1.269850 1.669972 1.708875 1.749143 1.976678 2.368386 1.700218 2.234132 1.961166 1.732695 2.244237 2.715537 2.589422 2.170029 2.424880 2.473426 2.459928 2.449056 2.532158 2.798632 2.667465 2.583477 2.967231 2.799626 2.922645 2.976756 2.899031 2.990256 2.608472 2.632951 2.517979 2.549092 2.604156 2.637780 2.569479 2.600033 2.759143 2.669573 2.674265 2.653033 3.273577 3.672580 5.033339 5.374924 57.405204 57.391164 57.387009 57.404170 57.397908 57.381882 80.072337 105.850237 105.841555</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.389275922252D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT841.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 18:28:28 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.259973 -0.214468 -0.093377 -0.360870 -0.497513 -0.629662 -0.629089 0.228705 -0.510515 0.202206 0.237828 0.264999 0.246764 0.198955 0.222653 0.232782 0.224816 0.228896 0.199267 0.231794 0.240910 0.234892</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.91976 -9.91001 -9.90943 -9.90821 -1.00602 -0.92839 -0.83499 -0.71224 -0.65588 -0.63480 -0.59756 -0.52560 -0.49716 -0.45256 -0.43703 -0.41606 -0.41417 -0.40476 -0.39306 -0.38328 -0.36564 -0.34759 -0.34331 -0.32308 -0.31952 -0.31143 -0.30239 -0.29851 -0.25670 -0.22707 -0.16085</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.04405 0.04347 0.07336 0.09124 0.10036 0.11048 0.11595 0.13149 0.14567 0.15001 0.15115 0.16406 0.16998 0.17305 0.18437 0.18896 0.19264 0.20903 0.22308 0.22765 0.23175 0.24209 0.25232 0.25590 0.28496 0.28904 0.29833 0.31196 0.32898 0.33520 0.35595 0.36752 0.37653 0.38477 0.41847 0.42816 0.43256 0.48570 0.50550 0.51641 0.59882 0.64503 0.67766 0.68614 0.73016 0.79139 0.81828 0.82285 0.83121 0.84653 0.86555 0.90857 0.94128 0.96493 0.99454 1.01465 1.03211 1.03994 1.05676 1.07450 1.09081 1.13113 1.13508 1.15355 1.19757 1.24953 1.27169 1.39211 1.49758 1.63983 1.71313 22.39497 22.50101 22.52708 22.59086 22.59599 22.65815 31.52531 41.49867 41.54193</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="116">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="116">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="116">-18.80602 -18.75978 -13.98951 -10.02774 -9.94956 -9.91976 -9.91001 -9.90943 -9.90821 -1.00602 -0.92839 -0.83499 -0.71224 -0.65588 -0.63480 -0.59756 -0.52560 -0.49716 -0.45256 -0.43703 -0.41606 -0.41417 -0.40476 -0.39306 -0.38328 -0.36564 -0.34759 -0.34331 -0.32308 -0.31952 -0.31143 -0.30239 -0.29851 -0.25670 -0.22707 -0.16085 -0.04405 0.04347 0.07336 0.09124 0.10036 0.11048 0.11595 0.13149 0.14567 0.15001 0.15115 0.16406 0.16998 0.17305 0.18437 0.18896 0.19264 0.20903 0.22308 0.22765 0.23175 0.24209 0.25232 0.25590 0.28496 0.28904 0.29833 0.31196 0.32898 0.33520 0.35595 0.36752 0.37653 0.38477 0.41847 0.42816 0.43256 0.48570 0.50550 0.51641 0.59882 0.64503 0.67766 0.68614 0.73016 0.79139 0.81828 0.82285 0.83121 0.84653 0.86555 0.90857 0.94128 0.96493 0.99454 1.01465 1.03211 1.03994 1.05676 1.07450 1.09081 1.13113 1.13508 1.15355 1.19757 1.24953 1.27169 1.39211 1.49758 1.63983 1.71313 22.39497 22.50101 22.52708 22.59086 22.59599 22.65815 31.52531 41.49867 41.54193</array>
                        <matrix cols="116"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="116">0.58055 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.09387 0.08626 0.00078 0.00597 0.01664 0.00144 0.02374 0.02394 -0.03143 0.00996 -0.00238 0.01418 0.00052 -0.00958 0.01068 -0.00705 -0.00659 -0.00508 0.00297 0.00269 0.00881 0.00111 0.03820 -0.01226 -0.00024 0.00520 -0.00259 -0.00032 -0.05774 0.00215 -0.00306 0.00754 -0.00262 -0.00368 0.00574 0.01281 -0.00505 0.00298 -0.01329 -0.00988 -0.01260 -0.00108 -0.00638 0.00592 0.02487 0.00328 -0.00295 -0.00360 -0.00017 0.00065 -0.00628 0.00489 0.01985 0.02238 0.00286 0.00146 0.00197 0.00203 -0.00536 -0.00167 0.00172 -0.00331 0.01238 0.00050 0.00734 0.00878 -0.00718 0.00612 0.01510 -0.00164 -0.00509 0.01933 0.00028 -0.00158 -0.00609 0.01028 -0.00020 0.00890 -0.00813 0.00837 0.00509 0.00554 0.00199 0.00171 0.00160 0.00384 0.00313 0.00204 0.00060 0.00090 -0.01566 -0.00476 -0.00881 -0.00412 -0.01039 -0.00639 0.05752 0.13882 -0.00026 0.00072 -0.00133 0.00051 0.00072 -0.00095 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                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.267821 -0.244391 -0.083819 -0.338728 -0.501658 -0.613295 -0.620838 0.241708 -0.505732 0.185969 0.244162 0.259693 0.248575 0.188420 0.221447 0.229499 0.231508 0.222745 0.186907 0.233168 0.241007 0.241474</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">4.19617502e-02 -5.22218650e-01 2.95555028e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1067 -1.3273 0.7512</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5289</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.8645 -59.9264 -56.1843</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4492 -1.6255 -0.7779</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4606 -6.6013 -2.8593 -2.4492 -1.6255 -0.7779</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.4847 -4.4476 -0.8615 -8.3178 -2.6311 2.0276 10.4616 3.1650 -1.1175 1.8449</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1857.6800 -334.3144 -108.4093 -20.0691 36.0546 -22.9962 13.9084 23.9382 17.8985 -424.1982 -385.3457 -73.3177 1.5608 13.9671 -3.6308</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">-441.0516076</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.377E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.456E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.0337197,-4.9079301,-2.1257897,-1.8208909,-1.2085548,-0.5783211</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0419618 -0.5222186 0.295555</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="2.51453947"
                        y3="-0.73549883"
                        z3="-0.06002102">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022972 0.000024373 0.000002958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019403 -0.000032343 -0.000013056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012090 -0.000010550 0.000036940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000044201 -0.000012884 -0.000029685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000028761 0.000019652 -0.000007827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002270 -0.000025195 0.000003445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007230 0.000040795 -0.000000899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000039816 0.000008900 0.000009498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004520 0.000004320 -0.000001495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015543 0.000005061 0.000010359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000745 0.000000281 0.000000623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001107 -0.000011021 0.000007339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011958 -0.000006408 0.000001467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002282 0.000004233 -0.000004988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005146 -0.000001492 -0.000004962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002500 -0.000003330 -0.000009319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001917 -0.000007684 0.000002236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001976 -0.000007446 0.000004503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002618 0.000002941 0.000000733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000906 0.000000566 0.000001482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001546 0.000006096 -0.000003881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001064 0.000001132 -0.000005472</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.68251916"
                        y3="1.43893786"
                        z3="-0.08820177"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.34437383"
                        y3="-0.14432156"
                        z3="-0.21549721"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.03362534"
                        y3="0.41366839"
                        z3="0.19088776"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.13485263"
                        y3="-0.49464946"
                        z3="-0.2389965"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.41802609"
                        y3="0.86919593"
                        z3="-0.14086822"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7077397"
                        y3="-1.37522266"
                        z3="0.51690916"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47743191"
                        y3="0.20353865"
                        z3="-0.11602654"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.88633167"
                        y3="-0.17367944"
                        z3="0.00060794"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.97814728"
                        y3="0.59823889"
                        z3="1.29529397"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.90522778"
                        y3="1.39428781"
                        z3="-0.30086141"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.01495776"
                        y3="-0.77231877"
                        z3="-1.3015241"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.17856255"
                        y3="-1.43803575"
                        z3="0.33145787"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.61641508"
                        y3="1.23293606"
                        z3="0.89973755"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.35759108"
                        y3="0.44289107"
                        z3="-0.53608719"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.14995316"
                        y3="1.74163769"
                        z3="-0.76259472"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.95575885"
                        y3="-2.16425933"
                        z3="0.34507658"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.67687224"
                        y3="-1.75165024"
                        z3="0.14397729"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.79937924"
                        y3="-1.21728396"
                        z3="1.62271362"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.54823346"
                        y3="-1.05084501"
                        z3="0.01018572"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.01176803"
                        y3="0.4298806"
                        z3="0.91529932"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.07943056"
                        y3="0.46225104"
                        z3="-0.87976811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H13NO2/c1-7(2)5-4-6(8)9-3/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000199226</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H13NO2)]</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="2.51454"
                        y3="-0.7355"
                        z3="-0.06002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.68252"
                        y3="1.43894"
                        z3="-0.0882"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.34437"
                        y3="-0.14432"
                        z3="-0.2155"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.03363"
                        y3="0.41367"
                        z3="0.19089"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.13485"
                        y3="-0.49465"
                        z3="-0.2390"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.41803"
                        y3="0.8692"
                        z3="-0.14087"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.70774"
                        y3="-1.37522"
                        z3="0.51691"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47743"
                        y3="0.20354"
                        z3="-0.11603"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.88633"
                        y3="-0.17368"
                        z3="0.00061"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.97815"
                        y3="0.59824"
                        z3="1.29529"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.90523"
                        y3="1.39429"
                        z3="-0.30086"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.01496"
                        y3="-0.77232"
                        z3="-1.30152"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.17856"
                        y3="-1.43804"
                        z3="0.33146"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.61642"
                        y3="1.23294"
                        z3="0.89974"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.35759"
                        y3="0.44289"
                        z3="-0.53609"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.14995"
                        y3="1.74164"
                        z3="-0.7626"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.95576"
                        y3="-2.16426"
                        z3="0.34508"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.67687"
                        y3="-1.75165"
                        z3="0.14398"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.79938"
                        y3="-1.21728"
                        z3="1.62271"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.54823"
                        y3="-1.05085"
                        z3="0.01019"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.01177"
                        y3="0.42988"
                        z3="0.9153"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.07943"
                        y3="0.46225"
                        z3="-0.87977"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <formula concise="C 6 H 13 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">118.0697</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/C6H13NO2/c1-7(2)5-4-6(8)9-3/h4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29286.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=000199226-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=3GB</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">000199226</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">16 16 14 12 12 12 12 12 12 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="22">15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">0 0 2 0 0 0 0 0 0 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="22">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">0.000197 0.000044 0.106977 0.031495</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">-7.065269e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">461.2316243229</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">268</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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="2.514539"
                                 y3="-0.735499"
                                 z3="-0.060021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.682519"
                                 y3="1.438938"
                                 z3="-0.088202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.344374"
                                 y3="-0.144322"
                                 z3="-0.215497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.033625"
                                 y3="0.413668"
                                 z3="0.190888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.134853"
                                 y3="-0.494649"
                                 z3="-0.238996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.418026"
                                 y3="0.869196"
                                 z3="-0.140868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.70774"
                                 y3="-1.375223"
                                 z3="0.516909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.477432"
                                 y3="0.203539"
                                 z3="-0.116027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.886332"
                                 y3="-0.173679"
                                 z3="0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.978147"
                                 y3="0.598239"
                                 z3="1.295294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.905228"
                                 y3="1.394288"
                                 z3="-0.300861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.014958"
                                 y3="-0.772319"
                                 z3="-1.301524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.178563"
                                 y3="-1.438036"
                                 z3="0.331458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.616415"
                                 y3="1.232936"
                                 z3="0.899738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.357591"
                                 y3="0.442891"
                                 z3="-0.536087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.149953"
                                 y3="1.741638"
                                 z3="-0.762595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.955759"
                                 y3="-2.164259"
                                 z3="0.345077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.676872"
                                 y3="-1.75165"
                                 z3="0.143977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.799379"
                                 y3="-1.217284"
                                 z3="1.622714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.548233"
                                 y3="-1.050845"
                                 z3="0.010186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.011768"
                                 y3="0.429881"
                                 z3="0.915299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.079431"
                                 y3="0.462251"
                                 z3="-0.879768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-7(2)5-4-6(8)9-3/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 2.328353 0.000000 4.897213 4.328832 0.000000 3.738049 2.916592 1.481406 0.000000 2.398530 2.481283 2.503966 1.541162 0.000000 6.146292 5.132537 1.478349 2.450089 3.806922 0.000000 5.292853 5.249765 1.477691 2.471656 3.070364 2.444298 0.000000 1.400186 1.252616 3.838893 2.538456 1.518258 4.940569 4.517606 0.000000 1.483622 2.732254 6.234522 4.958544 3.772801 7.379787 6.722504 2.441044 0.000000 3.976756 3.114479 2.168055 1.121096 2.187971 2.844115 2.737139 2.859630 5.092664 0.000000 4.035939 2.596854 2.108494 1.104499 2.157239 2.572056 3.404113 2.670040 5.050589 1.785139 0.000000 2.817985 3.040269 2.645754 2.161375 1.108382 3.952539 3.304734 2.141245 4.156198 3.090247 2.547174 0.000000 2.470546 3.273374 2.887571 2.217649 1.103317 4.299054 2.892937 2.140577 3.931363 2.532464 3.097820 1.774052 0.000000 6.510336 5.394179 2.181439 2.800799 4.284072 1.120056 2.788322 5.295159 7.686235 2.742219 2.969513 4.673018 4.675349 0.000000 6.988663 6.138049 2.121471 3.402660 4.598837 1.104860 2.671394 5.855018 8.284351 3.846912 3.588774 4.573958 4.986704 1.798640 0.000000 6.222241 4.888683 2.122527 2.674225 4.008127 1.104338 3.398162 4.918993 7.332136 3.202969 2.317896 4.054457 4.731416 1.799921 1.787859 0.000000 4.710523 5.138855 2.131997 2.742228 2.738503 3.402384 1.103440 4.195937 6.181512 3.080590 3.766180 2.900948 2.254532 3.821827 3.652736 4.231911 0.000000 6.277559 6.241541 2.118555 3.417244 4.031869 2.648957 1.104533 5.518806 7.727393 3.759072 4.216256 4.056868 3.872710 3.079380 2.396221 3.647270 1.781268 0.000000 5.594769 5.483626 2.176533 2.797859 3.549350 2.801133 1.120780 4.830432 6.958381 2.592337 3.756096 4.062285 3.253339 2.682130 3.137615 3.816781 1.800226 1.800612 0.000000 2.059195 3.797501 6.955627 5.773612 4.455263 8.195771 7.280874 3.319522 1.098920 5.908626 5.984619 4.756140 4.398539 8.524578 9.046732 8.225401 6.607099 8.255991 7.524317 0.000000 2.133320 2.729581 6.481431 5.097158 4.149412 7.517335 6.969139 2.745491 1.103031 5.007194 5.156159 4.751222 4.303887 7.670353 8.494284 7.471699 6.531929 8.029271 7.043104 1.816473 0.000000 2.134356 2.706600 6.486483 5.224175 4.109251 7.544762 7.168871 2.724084 1.103067 5.507130 5.103984 4.297216 4.504989 7.936412 8.444041 7.342653 6.694947 8.130784 7.510079 1.816935 1.796633 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H13NO2</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="-2.525339"
                                 y3="0.751262"
                                 z3="-0.102101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.723678"
                                 y3="-1.420218"
                                 z3="0.149382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.319321"
                                 y3="0.061876"
                                 z3="-0.293725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.012476"
                                 y3="-0.412599"
                                 z3="0.217739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.154718"
                                 y3="0.447707"
                                 z3="-0.304479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.380854"
                                 y3="-0.949847"
                                 z3="-0.106431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.718583"
                                 y3="1.37543"
                                 z3="0.252843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.502812"
                                 y3="-0.204039"
                                 z3="-0.053527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.902461"
                                 y3="0.226495"
                                 z3="0.06904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.983957"
                                 y3="-0.442613"
                                 z3="1.338071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.857853"
                                 y3="-1.44919"
                                 z3="-0.130814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.02954"
                                 y3="0.574077"
                                 z3="-1.398495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.170529"
                                 y3="1.461168"
                                 z3="0.131359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.601981"
                                 y3="-1.170386"
                                 z3="0.969204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="4.315207"
                                 y3="-0.597947"
                                 z3="-0.579579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.08461"
                                 y3="-1.8948"
                                 z3="-0.59517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.97297"
                                 y3="2.146008"
                                 z3="-0.007636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.682413"
                                 y3="1.680495"
                                 z3="-0.192086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.837511"
                                 y3="1.369485"
                                 z3="1.367279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.552017"
                                 y3="1.107764"
                                 z3="-0.026178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.011594"
                                 y3="-0.243362"
                                 z3="1.061009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.127473"
                                 y3="-0.521059"
                                 z3="-0.710247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 13 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">118.0697</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H13NO2/c1-7(2)5-4-6(8)9-3/h4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,9,5,4,8,3,2,1/E:(1,2)/CRV:6.3,8.1/rA:22OO1NCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s1;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3980593 0.6245601 0.5632266</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= 3240 NPrTT= 16159 LenC2= 3052 LenP2D= 10679.</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= 116 RedAO= T EigKep= 3.99D-03 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 115 115 115 115 115 MxSgAt= 22 MxSgA2= 22.</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">-440.835527431530</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.900832463416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065305031886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.936609866181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035777402764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-440.659786339023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.276823527157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.031247304640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.371460965617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.050260407209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019013102569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051541626028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001281218819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051591527780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049901753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051599013569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007485789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051627394259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028380690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051627442847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051627452370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051627488096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051627496953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051627497122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-441.051627497126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-441.051627497</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">4.389275403897e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.952574786343e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.113639941330e+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=24062000.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60550 IEndB=       60550 NGot=   402653184 MDV=   379564344</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   379564344 LenY=   379550447</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=   6786 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652844 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=24058492.</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= 6786 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 4.17D-15 1.45D-09 XBig12= 9.01D+01 4.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 4.17D-15 1.45D-09 XBig12= 6.82D+01 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 4.17D-15 1.45D-09 XBig12= 1.28D-01 4.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 4.17D-15 1.45D-09 XBig12= 6.48D-05 9.62D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 4.17D-15 1.45D-09 XBig12= 2.41D-09 7.56D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.17D-15 1.45D-09 XBig12= 1.45D-13 3.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.69D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 296 with 69 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 79.38 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">102.023 -2.213 75.712 -1.088 -1.134 60.398</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">130.137 -3.979 140.692 -3.017 -5.671 98.047</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">PT463.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 18:30:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-18.80602 -18.75978 -13.98951 -10.02774 -9.94956 -9.91976 -9.91000 -9.90944 -9.90821 -1.00602 -0.92839 -0.83499 -0.71223 -0.65588 -0.63480 -0.59755 -0.52560 -0.49715 -0.45256 -0.43703 -0.41605 -0.41417 -0.40476 -0.39306 -0.38328 -0.36564 -0.34758 -0.34331 -0.32308 -0.31952 -0.31143 -0.30239 -0.29850 -0.25670 -0.22707 -0.16085</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="80">-0.04405 0.04347 0.07335 0.09124 0.10036 0.11048 0.11595 0.13149 0.14568 0.15001 0.15114 0.16406 0.16998 0.17305 0.18437 0.18896 0.19263 0.20903 0.22309 0.22763 0.23176 0.24209 0.25232 0.25589 0.28497 0.28905 0.29833 0.31198 0.32898 0.33521 0.35594 0.36751 0.37652 0.38475 0.41847 0.42815 0.43253 0.48571 0.50550 0.51642 0.59885 0.64503 0.67767 0.68614 0.73016 0.79139 0.81829 0.82287 0.83120 0.84652 0.86555 0.90857 0.94126 0.96494 0.99454 1.01466 1.03210 1.03994 1.05677 1.07450 1.09081 1.13113 1.13508 1.15354 1.19757 1.24954 1.27168 1.39210 1.49757 1.63982 1.71314 22.39497 22.50101 22.52708 22.59087 22.59599 22.65816 31.52531 41.49866 41.54193</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O N C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">-0.267820 -0.244383 -0.083853 -0.338786 -0.501534 -0.613354 -0.620866 0.241687 -0.505741 0.185968 0.244173 0.259659 0.248551 0.188438 0.221461 0.229525 0.231515 0.222749 0.186950 0.233172 0.241008 0.241481</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.267820 -0.244383 -0.083853 0.091355 0.006677 0.026070 0.020349 0.241687 0.209919</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.68778433e-02 5.58619157e-01 2.21514991e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.02022671e+02 -2.21302056e+00 7.57122774e+01 -1.08773578e+00 -1.13444633e+00 6.03975531e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7020 -3.8891 -0.0008 -0.0007 -0.0007 13.6450 28.5030 53.3932 95.9955</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="60">28.0919 52.9384 95.9043 104.1320 114.1821 180.2523 219.3633 235.5770 255.7002 269.6218 328.1162 350.5628 440.0447 469.8475 571.0051 663.1873 783.3735 800.6355 860.1978 955.1279 1024.1643 1033.1689 1043.0501 1078.2803 1093.1843 1113.2718 1128.7250 1137.3873 1148.2857 1167.0917 1216.8125 1268.0086 1293.5860 1312.5244 1380.1562 1418.0353 1422.8696 1441.3530 1443.7616 1453.2541 1462.1398 1464.8480 1467.7415 1475.4952 1480.0036 1486.6734 1645.1735 2844.9727 2846.9145 2866.3159 2997.0925 3004.1676 3020.9047 3027.9643 3046.0525 3072.7862 3080.4384 3085.0517 3105.4773 3148.2932</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">4.0160 2.9197 2.6160 1.0694 2.4365 3.0479 1.2304 1.6121 1.8940 2.7009 2.9522 2.6250 2.2888 3.0204 3.1753 4.6503 1.8842 2.5096 4.6987 5.8424 2.5113 1.4816 1.9111 1.9978 1.5217 1.2695 1.7240 2.0797 1.4387 1.6604 1.8211 2.7189 1.2817 1.5993 1.4374 1.1423 1.1932 1.1124 1.1422 1.0500 1.0467 1.0508 1.0592 1.0524 1.0804 1.0572 8.9301 1.0682 1.0577 1.0593 1.0625 1.0299 1.0726 1.0718 1.0881 1.0975 1.1002 1.1002 1.1045 1.1047</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0019 0.0048 0.0142 0.0068 0.0187 0.0583 0.0349 0.0527 0.0730 0.1157 0.1873 0.1901 0.2611 0.3928 0.6100 1.2050 0.6813 0.9478 2.0484 3.1402 1.5520 0.9318 1.2251 1.3686 1.0714 0.9270 1.2941 1.5851 1.1177 1.3325 1.5886 2.5756 1.2636 1.6233 1.6132 1.3533 1.4233 1.3616 1.4027 1.3065 1.3184 1.3285 1.3444 1.3500 1.3944 1.3767 14.2406 5.0938 5.0510 5.1275 5.6232 5.4763 5.7671 5.7901 5.9481 6.1055 6.1511 6.1693 6.2759 6.4515</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">1.5038 0.1385 0.6860 0.3326 2.4126 8.6164 1.4284 3.5047 0.9242 12.7912 16.9501 5.0229 0.2848 3.2566 3.1239 9.0587 0.1881 19.3847 17.7453 19.8985 89.2509 9.3370 17.2818 5.4145 9.1823 0.6540 50.6338 142.1882 4.1752 60.7018 28.4061 2.1440 18.4906 60.7876 29.1404 4.7309 23.3426 20.5916 2.6549 14.1982 18.3023 11.3738 1.5931 12.2414 18.9248 19.6469 164.4979 49.3945 77.5682 228.4698 12.5610 31.2039 42.1642 45.9720 4.3602 10.5504 37.4368 47.5656 28.5905 16.9978</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">-0.03 -0.02 -0.15 0.02 0.05 0.28 -0.01 0.03 -0.02 0.01 -0.02 -0.02 0.00 0.03 0.10 0.00 0.00 -0.22 0.03 -0.04 0.14 0.00 0.02 0.09 -0.02 -0.03 -0.18 0.05 -0.14 -0.03 0.01 0.01 -0.12 -0.05 0.14 0.11 0.02 -0.01 0.20 0.06 -0.15 -0.27 -0.03 0.06 -0.22 -0.03 0.07 -0.34 0.01 -0.01 0.30 0.00 0.02 0.13 0.10 -0.21 0.13 -0.04 -0.06 -0.36 -0.09 0.11 -0.12 0.05 -0.15 -0.09 -0.03 0.00 0.06 0.03 0.00 -0.09 -0.02 -0.04 -0.02 0.01 0.04 0.11 0.00 0.11 0.24 -0.04 -0.05 -0.01 0.06 0.00 -0.17 0.01 0.03 0.06 -0.02 -0.08 -0.15 0.12 0.04 0.12 -0.09 0.05 0.12 0.03 0.30 0.26 -0.04 0.03 0.41 0.03 0.03 -0.01 -0.06 -0.13 -0.11 -0.11 -0.09 0.09 0.07 0.00 -0.20 0.04 -0.08 -0.26 0.13 0.11 -0.18 -0.05 -0.09 -0.11 -0.11 -0.21 -0.22 0.09 0.01 -0.27 -0.05 -0.03 -0.04 0.07 0.03 -0.03 -0.01 0.02 0.05 -0.04 0.16 0.10 -0.02 0.07 -0.11 -0.11 -0.10 -0.05 0.16 -0.03 0.06 0.00 0.04 -0.06 -0.01 -0.12 0.07 -0.07 0.36 0.10 -0.06 0.10 0.28 0.04 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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="22">8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">-440.864765</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-440.853253</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-440.852309</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-440.903119</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">106.940</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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