<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.3329"
                        y3="1.1982"
                        z3="-0.2675"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.1979"
                        y3="-0.3592"
                        z3="1.2851"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.9483"
                        y3="0.2773"
                        z3="-0.1401"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.7805"
                        y3="0.2468"
                        z3="0.2934"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4962"
                        y3="-0.2322"
                        z3="-0.2947"/>
                  <atom elementType="C" id="a6" x3="0.6239" y3="0.5527" z3="0.4104"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5851"
                        y3="0.0567"
                        z3="-1.7931"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.4272"
                        y3="-1.7354"
                        z3="-0.0207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2928"
                        y3="-1.1340"
                        z3="0.0337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9548"
                        y3="1.1293"
                        z3="0.4935"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.6041"
                        y3="0.3575"
                        z3="1.4928"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4187"
                        y3="1.6271"
                        z3="0.2974"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.5862"
                        y3="1.1308"
                        z3="-2.0156"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.4838"
                        y3="-0.3833"
                        z3="-2.2432"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.2738"
                        y3="-0.3703"
                        z3="-2.3240"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.1353"
                        y3="-1.9755"
                        z3="1.0074"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.4150"
                        y3="-2.1996"
                        z3="-0.1631"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1869"
                        y3="-2.2913"
                        z3="-0.7293"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9863"
                        y3="-1.5600"
                        z3="0.9935"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.3860"
                        y3="-1.2510"
                        z3="0.0102"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9858"
                        y3="-1.7285"
                        z3="-0.8261"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.0411"
                        y3="0.9373"
                        z3="1.5693"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.7103"
                        y3="2.1880"
                        z3="0.3507"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.9376"
                        y3="0.9754"
                        z3="0.0338"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.07639999999998</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/C6H14N2O2/c1-6(2,8(9)10)5-7(3)4/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:24O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s5;s5;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-25805.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=000087945.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000087945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 4 6 9 10 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2349 1.2349 1.4605 1.4631 1.463 1.4916 1.5388 1.5286 1.5295 1.1 1.0996 1.0969 1.0972 1.0963 1.0954 1.1007 1.0901 1.0939 1.0997 1.0895 1.0962 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 9 1 1 2 4 4 4 6 6 7 3 3 3 5 5 11 5 5 5 13 13 14 5 5 5 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">9 10 10 2 5 5 6 7 8 7 8 8 5 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">110.5267 110.5371 110.3841 126.2742 116.9688 116.7493 106.397 106.0055 106.4887 113.2723 112.7292 111.3444 113.0288 110.7171 108.3445 110.3196 108.388 105.7315 112.5796 111.9606 110.8254 107.9779 106.496 106.67 113.3023 110.5373 114.2145 105.5536 110.3783 101.912 114.4498 109.5213 111.4854 104.824 113.6398 101.8414 112.1591 110.6507 110.7035 108.3394 108.4502 106.3255</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 1 1 1 2 2 2 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">5 11 12 5 11 12 19 20 21 19 20 21 22 23 24 22 23 24 6 7 8 6 7 8 3 11 12 3 11 12 3 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-62.095 62.2502 177.7685 175.396 -60.2588 55.2595 -39.6397 -156.9875 91.079 82.9588 -34.3891 -146.3225 62.6967 -58.4049 -176.0228 -59.8956 179.0028 61.3849 90.854 -30.0011 -148.6732 -90.0879 149.057 30.3849 -175.0483 60.3898 -54.9366 -58.9805 176.4575 61.1311 68.5901 -55.9719 -171.2983 67.3904 -54.4871 -173.4536 -48.9088 -170.7862 70.2473 -177.1986 60.924 -58.0425 -78.0399 40.1975 154.4123 38.2671 156.5045 -89.2807 166.8474 -74.9151 39.2997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3797 LenP2D= 13516.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 128 RedAO= T EigKep= 3.16D-03 NBF= 128</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 26 out of a maximum of 126</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="66">0.00186 0.00190 0.00304 0.00354 0.00458 0.00616 0.00904 0.01788 0.04140 0.05009 0.05285 0.05473 0.05554 0.05629 0.05807 0.05867 0.06088 0.06967 0.07064 0.07353 0.07484 0.07538 0.09088 0.12866 0.14768 0.15410 0.15731 0.15850 0.15926 0.15986 0.16001 0.16007 0.16014 0.16030 0.16162 0.16351 0.16643 0.17027 0.19525 0.20727 0.25989 0.26405 0.27741 0.28477 0.30099 0.31003 0.33363 0.33605 0.33699 0.33758 0.33959 0.34024 0.34084 0.34116 0.34139 0.34173 0.34269 0.34388 0.34892 0.34895 0.36307 0.37259 0.37765 0.44835 0.78457 0.87634</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.14098491D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00160407 0.00000152 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000116 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="116">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="116">2.43254 2.44149 2.77242 2.78732 2.78629 2.94195 2.99078 2.89632 2.91170 2.09171 2.09649 2.08394 2.08425 2.08551 2.08354 2.08649 2.08525 2.11178 2.08893 2.08438 2.11235 2.08459 2.08868 2.01688 2.01869 1.98048 2.16370 2.08257 2.03540 1.82087 1.91304 1.87932 1.95293 1.93458 1.95666 1.95577 1.94136 1.93552 1.87170 1.88332 1.87256 1.95250 1.94194 1.88014 1.88175 1.90791 1.89895 1.93939 1.93886 1.87981 1.89824 1.91115 1.89579 1.97491 1.91395 1.92287 1.88257 1.88518 1.88162 1.97478 1.92306 1.91444 1.88574 1.88224 1.88079 -1.98260 0.11237 2.19483 1.92655 -2.26167 -0.17920 -1.26267 2.91794 0.84961 1.12795 -0.97463 -3.04296 1.25961 -0.85343 -2.92116 -1.13020 3.03995 0.97222 1.98853 -0.10536 -2.23815 -1.09630 3.09300 0.96021 3.10469 0.96955 -1.04276 -1.11165 3.03639 1.02409 1.08653 -1.04861 -3.06092 1.00565 -1.10032 3.10289 -1.00556 -3.11153 1.09168 3.09158 0.98561 -1.09436 -0.93043 1.18544 -3.02361 1.05108 -3.11624 -1.04210 -3.03601 -0.92014 1.15400</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="116">-0.00002 -0.00005 -0.00006 0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00007 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="116">-0.00007 0.00000 -0.00017 -0.00011 -0.00016 0.00015 -0.00006 0.00000 -0.00007 0.00002 -0.00002 0.00003 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00010 0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00012 0.00003 0.00016 0.00006 0.00005 -0.00012 -0.00007 0.00011 -0.00012 -0.00011 0.00015 0.00002 -0.00004 0.00015 -0.00008 0.00012 -0.00020 0.00006 -0.00001 -0.00001 0.00010 0.00000 -0.00022 0.00014 -0.00004 -0.00002 0.00009 0.00008 0.00005 -0.00016 -0.00004 0.00015 0.00007 -0.00003 -0.00017 0.00001 0.00012 0.00012 -0.00002 0.00002 -0.00015 -0.00012 0.00100 0.00122 0.00133 0.00083 0.00106 0.00117 -0.00169 -0.00174 -0.00188 -0.00158 -0.00163 -0.00177 -0.00189 -0.00209 -0.00201 -0.00193 -0.00213 -0.00205 0.00095 0.00106 0.00104 0.00124 0.00135 0.00133 -0.00061 -0.00085 -0.00088 -0.00058 -0.00082 -0.00084 -0.00051 -0.00075 -0.00077 0.00022 0.00024 0.00001 0.00030 0.00032 0.00009 0.00016 0.00018 -0.00005 0.00077 0.00083 0.00068 0.00070 0.00076 0.00061 0.00070 0.00076 0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="116">0.00000 -0.00003 0.00006 0.00012 0.00000 -0.00010 0.00001 -0.00011 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00022 -0.00016 0.00016 -0.00008 -0.00010 -0.00001 -0.00020 0.00018 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00008 -0.00003 -0.00004 -0.00005 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00001 -0.00004 0.00008 -0.00014 0.00002 0.00003 0.00005 -0.00004 -0.00002 -0.00003 0.00001 0.00006 0.00003 0.00115 0.00112 0.00123 0.00118 0.00114 0.00126 -0.00029 -0.00035 -0.00038 -0.00029 -0.00035 -0.00037 -0.00051 -0.00047 -0.00048 -0.00051 -0.00047 -0.00048 0.00040 0.00046 0.00047 0.00013 0.00019 0.00020 0.00023 0.00014 0.00014 0.00012 0.00003 0.00004 -0.00004 -0.00013 -0.00012 0.00059 0.00057 0.00052 0.00048 0.00046 0.00041 0.00069 0.00067 0.00062 -0.00031 -0.00027 -0.00026 -0.00001 0.00003 0.00004 -0.00021 -0.00017 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="116">-0.00006 -0.00003 -0.00011 0.00001 -0.00016 0.00004 -0.00004 -0.00010 -0.00004 0.00000 -0.00003 0.00006 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00006 0.00001 -0.00003 0.00001 0.00005 0.00000 -0.00010 0.00005 0.00012 0.00005 0.00004 -0.00009 0.00015 -0.00005 0.00005 -0.00019 0.00005 0.00001 -0.00024 0.00033 -0.00007 0.00010 -0.00017 0.00005 0.00000 0.00007 0.00007 -0.00004 -0.00026 0.00016 -0.00004 0.00000 0.00006 0.00010 0.00002 -0.00015 -0.00007 0.00023 -0.00007 0.00000 -0.00014 0.00006 0.00008 0.00010 -0.00005 0.00003 -0.00009 -0.00009 0.00215 0.00234 0.00257 0.00201 0.00220 0.00243 -0.00198 -0.00209 -0.00226 -0.00187 -0.00198 -0.00215 -0.00240 -0.00257 -0.00249 -0.00244 -0.00261 -0.00253 0.00135 0.00152 0.00150 0.00138 0.00155 0.00153 -0.00039 -0.00071 -0.00074 -0.00046 -0.00078 -0.00081 -0.00055 -0.00087 -0.00090 0.00081 0.00081 0.00053 0.00077 0.00078 0.00049 0.00084 0.00085 0.00056 0.00046 0.00056 0.00042 0.00069 0.00079 0.00065 0.00048 0.00059 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="116">2.43248 2.44146 2.77231 2.78733 2.78613 2.94200 2.99074 2.89621 2.91166 2.09171 2.09646 2.08400 2.08421 2.08552 2.08353 2.08650 2.08527 2.11184 2.08893 2.08435 2.11235 2.08463 2.08868 2.01677 2.01874 1.98060 2.16375 2.08261 2.03531 1.82101 1.91299 1.87937 1.95274 1.93463 1.95667 1.95553 1.94169 1.93545 1.87180 1.88315 1.87261 1.95250 1.94201 1.88021 1.88171 1.90765 1.89911 1.93935 1.93885 1.87987 1.89835 1.91117 1.89565 1.97484 1.91417 1.92280 1.88256 1.88504 1.88168 1.97486 1.92316 1.91439 1.88577 1.88216 1.88070 -1.98045 0.11470 2.19740 1.92855 -2.25947 -0.17677 -1.26465 2.91586 0.84735 1.12608 -0.97660 -3.04511 1.25721 -0.85600 -2.92365 -1.13264 3.03734 0.96969 1.98988 -0.10384 -2.23665 -1.09492 3.09454 0.96174 3.10430 0.96884 -1.04349 -1.11211 3.03561 1.02328 1.08598 -1.04948 -3.06181 1.00646 -1.09951 3.10342 -1.00478 -3.11075 1.09217 3.09243 0.98646 -1.09380 -0.92997 1.18601 -3.02319 1.05177 -3.11545 -1.04146 -3.03552 -0.91955 1.15444</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">0.000073 0.000015 0.005632 0.001604</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.904892e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">4 4 6 9 10 5 6 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2872 1.292 1.4671 1.475 1.4744 1.5568 1.5827 1.5327 1.5408 1.1069 1.1094 1.1028 1.1029 1.1036 1.1026 1.1041 1.1035 1.1175 1.1054 1.103 1.1178 1.1031 1.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 9 1 1 2 4 4 4 6 6 7 3 3 3 5 5 11 5 5 5 13 13 14 5 5 5 16 16 17 3 3 3 19 19 20 3 3 3 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">9 10 10 2 5 5 6 7 8 7 8 8 5 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">115.5585 115.6624 113.4731 123.9708 119.3227 116.6197 104.3279 109.6092 107.6772 111.8947 110.8431 112.1084 112.0571 111.2316 110.897 107.2408 107.9063 107.29 111.8699 111.2649 107.724 107.8163 109.3152 108.8019 111.1188 111.0883 107.7052 108.7613 109.5006 108.6209 113.1543 109.6612 110.1722 107.8631 108.0129 107.8088 113.1465 110.183 109.6893 108.0448 107.8444 107.7613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 1 1 1 2 2 2 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">5 11 12 5 11 12 19 20 21 19 20 21 22 23 24 22 23 24 6 7 8 6 7 8 3 11 12 3 11 12 3 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-113.5948 6.4382 125.7547 110.383 -129.5841 -10.2675 -72.3456 167.1858 48.6793 64.6266 -55.842 -174.3485 72.1703 -48.8982 -167.3702 -64.7554 174.1762 55.7041 113.9345 -6.0367 -128.2366 -62.8131 177.2157 55.0158 177.8856 55.5511 -59.7455 -63.693 173.9725 58.6759 62.2535 -60.081 -175.3776 57.6194 -63.044 177.7823 -57.6142 -178.2775 62.5487 177.1347 56.4714 -62.7024 -53.3095 67.9209 -173.24 60.2225 -178.5471 -59.708 -173.9504 -52.72</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.3329"
                                 y3="1.1982"
                                 z3="-0.2675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.1979"
                                 y3="-0.3592"
                                 z3="1.2851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.9483"
                                 y3="0.2773"
                                 z3="-0.1401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.7805"
                                 y3="0.2468"
                                 z3="0.2934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4962"
                                 y3="-0.2322"
                                 z3="-0.2947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.6239" y3="0.5527" z3="0.4104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5851"
                                 y3="0.0567"
                                 z3="-1.7931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.4272"
                                 y3="-1.7354"
                                 z3="-0.0207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2928"
                                 y3="-1.1340"
                                 z3="0.0337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9548"
                                 y3="1.1293"
                                 z3="0.4935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.6041"
                                 y3="0.3575"
                                 z3="1.4928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.4187"
                                 y3="1.6271"
                                 z3="0.2974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.5862"
                                 y3="1.1308"
                                 z3="-2.0156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.4838"
                                 y3="-0.3833"
                                 z3="-2.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.2738"
                                 y3="-0.3703"
                                 z3="-2.3240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.1353"
                                 y3="-1.9755"
                                 z3="1.0074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.4150"
                                 y3="-2.1996"
                                 z3="-0.1631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.1869"
                                 y3="-2.2913"
                                 z3="-0.7293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.9863"
                                 y3="-1.5600"
                                 z3="0.9935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.3860"
                                 y3="-1.2510"
                                 z3="0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.9858"
                                 y3="-1.7285"
                                 z3="-0.8261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.0411"
                                 y3="0.9373"
                                 z3="1.5693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.7103"
                                 y3="2.1880"
                                 z3="0.3507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.9376"
                                 y3="0.9754"
                                 z3="0.0338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.07639999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14N2O2/c1-6(2,8(9)10)5-7(3)4/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:24O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s5;s5;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.203245 0.000000 4.380977 4.430271 0.000000 1.234875 1.234880 3.754038 0.000000 2.328143 2.325442 2.501814 1.491553 0.000000 3.101433 3.091798 1.460456 2.426603 1.538785 0.000000 2.585591 3.499916 3.033016 2.412178 1.528584 2.561857 0.000000 3.506938 2.595076 3.115801 2.420578 1.529525 2.554615 2.525462 0.000000 5.189121 4.725749 1.463098 4.308808 2.949510 2.402517 3.610716 2.786223 0.000000 5.342625 5.421492 1.463009 4.820987 3.792670 2.402596 4.348552 4.461931 2.402538 0.000000 3.525819 2.899656 2.116523 2.671541 2.180267 1.100039 3.507394 2.781096 2.684260 2.668345 0.000000 2.841544 3.430384 2.086395 2.596483 2.155138 1.099641 2.800707 3.481830 3.347456 2.591923 1.753636 0.000000 2.472116 3.963874 3.266443 2.745777 2.197127 2.772006 1.096904 3.495713 4.197331 4.339846 3.784663 2.570235 0.000000 2.669364 3.599920 4.079060 2.630475 2.189712 3.515692 1.097202 2.807861 4.473313 5.429425 4.343479 3.757108 1.774820 0.000000 3.672093 4.374360 2.827146 3.384043 2.174863 2.907136 1.096309 2.767687 3.196615 4.168317 3.899584 3.298839 1.757274 1.759504 0.000000 4.065364 2.635121 3.276164 2.855713 2.205631 2.706398 3.489263 1.095374 2.748069 4.410510 2.495038 3.713454 4.357860 3.862636 3.720518 0.000000 3.521148 2.469269 4.177002 2.515324 2.175356 3.472920 2.904569 1.100685 3.862902 5.532436 3.654795 4.268272 3.900029 2.762335 3.296646 1.748692 0.000000 4.328887 3.671252 3.169762 3.370242 2.212554 3.094870 2.690866 1.090072 2.521176 4.566948 3.482517 4.057302 3.736712 2.953573 2.498171 1.794344 1.701492 0.000000 5.277620 4.362852 2.159205 4.235971 3.096017 2.580628 4.122009 2.623804 1.093908 2.901780 2.415902 3.619327 4.786736 4.889013 3.918399 2.161948 3.649062 2.596282 0.000000 6.227481 5.796604 2.103633 5.386681 4.025220 3.323054 4.553197 3.843968 1.099694 2.466848 3.538975 4.143768 5.055216 5.435593 3.988723 3.730799 4.896884 3.444318 1.738252 0.000000 5.246787 4.882161 2.120197 4.397739 2.946460 2.930457 3.275905 2.543872 1.089466 3.293528 3.411420 3.870156 4.025629 3.981942 2.649407 2.814569 3.496705 1.887367 1.827385 1.699401 0.000000 5.685225 5.404517 2.133509 5.035130 4.165899 2.708103 5.022999 4.658383 2.684828 1.096201 2.506190 2.995085 5.103553 6.062496 4.952328 4.346223 5.718232 4.884043 2.771400 2.708949 3.736053 0.000000 5.176460 5.608187 2.114782 4.892732 4.068851 2.651572 4.471910 5.037352 3.363106 1.095910 3.015162 2.359848 4.193323 5.561508 4.431191 5.085610 6.044264 5.253387 3.871030 3.521254 4.153159 1.777263 0.000000 6.281687 6.402442 2.115396 5.770175 4.607037 3.361712 4.963506 5.138374 2.674871 1.095858 3.690895 3.588434 4.968798 6.035095 4.559996 5.122911 6.226534 5.032037 3.340187 2.293834 3.443839 1.778461 1.754164 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2285580 0.8463381 0.8008238</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-9.93678 -9.91679 -9.91230 -9.89375 -9.89087 -1.15513 -0.99101 -0.86688 -0.78789 -0.66282 -0.65182 -0.63500 -0.63340 -0.55686 -0.50098 -0.48945 -0.47706 -0.45236 -0.43820 -0.42793 -0.41471 -0.39483 -0.39113 -0.36408 -0.36136 -0.34862 -0.33949 -0.33223 -0.31974 -0.31266 -0.30429 -0.27285 -0.24827 -0.23633 -0.17864</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.10841 0.05390 0.06666 0.08241 0.09407 0.10521 0.10904 0.12204 0.13004 0.13439 0.14276 0.14480 0.15786 0.16798 0.17380 0.18490 0.19140 0.20266 0.21300 0.22391 0.22925 0.23580 0.24683 0.25795 0.27652 0.28886 0.29658 0.29893 0.31775 0.32782 0.33043 0.34194 0.36627 0.37977 0.38676 0.40540 0.40815 0.44678 0.44886 0.50366 0.50754 0.51721 0.55517 0.57705 0.60075 0.62037 0.63190 0.68783 0.70233 0.73171 0.74502 0.79377 0.82693 0.86966 0.88221 0.88511 0.92013 0.94689 0.97075 0.99875 1.04072 1.05766 1.06573 1.09337 1.10995 1.13207 1.14543 1.16484 1.18099 1.22709 1.24073 1.27376 1.28477 1.35049 1.43556 1.56377 1.70447 1.76947 22.47734 22.56240 22.58185 22.62842 22.64645 22.67146 31.30144 31.52760 41.49139 41.57896</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="128">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="128">-18.79640 -18.79623 -14.20592 -14.00410 -9.96866 -9.93678 -9.91679 -9.91230 -9.89375 -9.89087 -1.15513 -0.99101 -0.86688 -0.78789 -0.66282 -0.65182 -0.63500 -0.63340 -0.55686 -0.50098 -0.48945 -0.47706 -0.45236 -0.43820 -0.42793 -0.41471 -0.39483 -0.39113 -0.36408 -0.36136 -0.34862 -0.33949 -0.33223 -0.31974 -0.31266 -0.30429 -0.27285 -0.24827 -0.23633 -0.17864 -0.10841 0.05390 0.06666 0.08241 0.09407 0.10521 0.10904 0.12204 0.13004 0.13439 0.14276 0.14480 0.15786 0.16798 0.17380 0.18490 0.19140 0.20266 0.21300 0.22391 0.22925 0.23580 0.24683 0.25795 0.27652 0.28886 0.29658 0.29893 0.31775 0.32782 0.33043 0.34194 0.36627 0.37977 0.38676 0.40540 0.40815 0.44678 0.44886 0.50366 0.50754 0.51721 0.55517 0.57705 0.60075 0.62037 0.63190 0.68783 0.70233 0.73171 0.74502 0.79377 0.82693 0.86966 0.88221 0.88511 0.92013 0.94689 0.97075 0.99875 1.04072 1.05766 1.06573 1.09337 1.10995 1.13207 1.14543 1.16484 1.18099 1.22709 1.24073 1.27376 1.28477 1.35049 1.43556 1.56377 1.70447 1.76947 22.47734 22.56240 22.58185 22.62842 22.64645 22.67146 31.30144 31.52760 41.49139 41.57896</array>
                     <matrix cols="128"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="128">-0.01514 0.58032 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.06632 -0.08794 0.00550 0.02765 -0.00710 0.01561 -0.01803 -0.03012 0.01587 -0.05980 0.00647 -0.01453 0.03905 0.03747 0.00807 0.00159 0.00118 -0.00810 -0.00364 0.00007 -0.00693 0.00055 -0.00233 -0.00070 0.00507 0.00107 0.00058 -0.00127 -0.00228 -0.00029 0.00026 0.01225 0.00217 0.01462 -0.01423 0.00093 -0.01352 0.00849 -0.00646 -0.00233 0.00268 -0.01246 -0.01559 -0.02495 0.00171 0.00703 -0.00236 0.01816 0.00469 -0.00791 -0.00205 0.02035 0.00307 0.03572 0.02305 -0.01526 -0.00548 -0.00371 0.00625 -0.00174 0.00398 0.00035 -0.01250 0.01296 -0.00431 -0.00608 0.01110 0.00217 0.01467 0.01023 0.01080 -0.00065 -0.00936 -0.00643 -0.00099 0.00556 0.00066 -0.00378 -0.00433 -0.00181 0.00131 0.00177 0.00479 0.00654 -0.00549 -0.01071 -0.00099 0.00682 -0.00929 -0.00223 0.00177 -0.00331 0.00496 0.00222 0.00015 0.00976 0.00872 -0.01259 0.00839 -0.00607 0.00264 0.01015 -0.01382 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                            dictRef="x:label"
                            size="128">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="128">1.13264 0.85889 0.98435 0.91405 1.20390 0.96772 1.16323 0.36790 0.24725 0.34285 1.13264 0.85890 0.98412 0.91323 1.24469 1.12848 0.96249 0.39056 0.32901 0.23800 1.15937 0.83089 0.83595 0.72367 0.89526 0.91700 1.21292 0.04482 0.02458 0.38999 1.15957 0.83053 0.90519 0.55309 1.02051 0.96842 0.97286 0.20313 0.16231 0.14882 1.17440 0.81381 0.75078 0.43808 0.77934 0.89331 0.88843 0.01355 -0.02212 -0.05039 1.17429 0.81412 0.73276 0.63098 0.81313 0.93356 0.90864 0.01086 0.23492 0.20359 1.17419 0.81427 0.72582 0.70459 0.94054 0.94553 0.84716 0.20429 0.23720 0.12601 1.17418 0.81420 0.72582 0.70192 0.94620 0.85138 0.93943 0.23764 0.13013 0.23391 1.17422 0.81427 0.73477 0.68957 0.94531 0.81859 0.94457 0.20851 0.08512 0.23143 1.17425 0.81429 0.73709 0.67962 0.87928 0.90242 0.91719 0.16867 0.18292 0.18739 0.51775 0.26138 0.51819 0.23012 0.51026 0.24254 0.51169 0.26526 0.51082 0.26187 0.51335 0.24995 0.51179 0.23764 0.51704 0.26059 0.51916 0.26700 0.51694 0.25473 0.52171 0.24672 0.51812 0.28225 0.51693 0.24841 0.51635 0.24772</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.8943 -1.3566 -0.4676</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1502</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.7995 -60.5473 -63.7354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.8272 5.6766 2.8363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7721 3.4801 0.2920 2.8272 5.6766 2.8363</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.9422 8.0422 0.1903 -0.5729 -6.2503 -4.1898 -5.9104 2.0864 0.8648 -1.9821</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1321.7158 -425.1618 -331.4823 18.5930 1.6993 2.8367 -3.2915 -8.9948 -3.6860 -296.9363 -295.1529 -125.7568 11.5128 -9.5259 -9.9236</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.621997"
                                 y3="1.102344"
                                 z3="-0.033728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.107234"
                                 y3="-0.469681"
                                 z3="1.531059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.915216"
                                 y3="-0.154562"
                                 z3="0.1290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.877151"
                                 y3="0.158332"
                                 z3="0.425674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.571429"
                                 y3="-0.220216"
                                 z3="-0.33292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.590803"
                                 y3="0.180675"
                                 z3="0.663725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.493846"
                                 y3="0.565051"
                                 z3="-1.646844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.591431"
                                 y3="-1.742898"
                                 z3="-0.567694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.649025"
                                 y3="-1.205204"
                                 z3="0.859246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.75842"
                                 y3="0.992812"
                                 z3="-0.253784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.399516"
                                 y3="-0.344631"
                                 z3="1.619056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.508578"
                                 y3="1.268841"
                                 z3="0.863571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.530839"
                                 y3="1.654092"
                                 z3="-1.477334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.325582"
                                 y3="0.300009"
                                 z3="-2.320968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.459255"
                                 y3="0.304288"
                                 z3="-2.138317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.755329"
                                 y3="-2.288295"
                                 z3="0.376406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.384413"
                                 y3="-2.024251"
                                 z3="-1.282611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.385173"
                                 y3="-2.029585"
                                 z3="-0.993952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.034498"
                                 y3="-0.863567"
                                 z3="1.850969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.512877"
                                 y3="-1.542241"
                                 z3="0.257498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995559"
                                 y3="-2.077368"
                                 z3="1.029349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.153262"
                                 y3="1.560324"
                                 z3="0.624579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.184545"
                                 y3="1.69358"
                                 z3="-0.883434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.622824"
                                 y3="0.638951"
                                 z3="-0.844745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.07639999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14N2O2/c1-6(2,8(9)10)5-7(3)4/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:24O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s5;s5;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.277016 0.000000 4.710902 4.271437 0.000000 1.287247 1.291981 3.816800 0.000000 2.458355 2.428034 2.530037 1.556815 0.000000 3.414381 2.907685 1.467101 2.479508 1.582655 0.000000 2.723941 3.711167 3.078156 2.524734 1.532665 2.581266 0.000000 3.536059 2.885048 3.048192 2.500905 1.540804 2.571809 2.549650 0.000000 5.822873 4.859457 1.474986 4.746944 3.572504 2.489009 4.392258 3.581317 0.000000 5.386029 5.385085 1.474443 4.758838 3.544798 2.489971 3.563823 4.336375 2.466187 0.000000 3.735635 2.511409 2.133950 2.619226 2.183672 1.106885 3.505955 2.778309 2.525507 3.295559 0.000000 3.260884 3.210992 2.131737 2.667711 2.194378 1.109416 2.793270 3.511283 3.271457 2.527146 1.784921 0.000000 2.600263 4.005729 3.440164 2.769710 2.196443 2.830755 1.102775 3.517195 4.873061 3.571218 3.801064 2.590105 0.000000 2.748800 4.005186 4.088001 2.805056 2.188999 3.548966 1.102940 2.790415 5.308195 4.629504 4.349174 3.800535 1.782380 0.000000 3.815797 4.544251 2.733330 3.471908 2.144032 2.807850 1.103605 2.785996 4.007374 3.051506 3.813466 3.153431 1.799766 1.794164 0.000000 3.892183 2.543270 3.427220 2.692005 2.194063 2.826735 3.507634 1.102563 3.604975 4.848632 2.579859 3.806311 4.362243 3.781578 3.810582 0.000000 3.587048 3.294828 4.046719 2.815083 2.194856 3.542795 2.762293 1.104122 4.639721 5.227258 3.797788 4.362793 3.781099 2.546336 3.090864 1.793824 0.000000 4.446805 3.875702 2.667914 3.452597 2.150782 2.770455 2.816217 1.103468 3.039568 3.913443 3.109194 3.787510 3.826515 3.180356 2.600390 1.801543 1.792983 0.000000 6.277963 5.166710 2.172708 5.215365 4.264502 2.910607 5.169609 4.446405 1.117506 2.819990 2.695590 3.449984 5.488883 6.145670 4.889802 4.308940 5.540152 4.058583 0.000000 6.686951 5.861569 2.120067 5.654434 4.333347 3.416427 4.911316 4.191247 1.105412 2.693902 3.602933 4.158764 5.438550 5.783862 4.298163 4.334549 5.156328 3.403845 1.796829 0.000000 5.706358 4.435006 2.124681 4.512279 3.448799 2.684358 4.510159 3.058584 1.103007 3.413854 2.428474 3.665475 5.156544 5.282663 4.250486 2.835173 4.095387 2.586383 1.796599 1.784481 0.000000 5.830672 5.710993 2.172369 5.225916 4.237977 2.910526 4.410366 5.133762 2.820898 1.117806 3.492986 2.671410 4.242574 5.506786 4.058188 5.490950 6.089092 4.813461 2.719077 3.144834 3.838869 0.000000 4.916748 5.378554 2.124426 4.535209 3.400158 2.687489 3.005021 4.428896 3.414033 1.103117 3.688236 2.457905 2.779855 4.040983 2.545877 5.107385 5.169050 4.136655 3.839059 3.679229 4.232553 1.797296 0.000000 6.314291 6.301355 2.119851 5.665217 4.311832 3.417405 4.194735 4.848702 2.693099 1.105282 4.174622 3.607442 4.322453 5.175021 3.434166 5.406311 5.688304 4.198302 3.141745 2.446350 3.679486 1.796756 1.783924 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1131811 0.8086823 0.7416994</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= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3787 LenP2D= 13400.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 128 RedAO= T EigKep= 2.81D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-495.872635449701</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.914734700728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042099251028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.873154329339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041580371390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.402980725357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.470173603982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.403012922354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032196997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-493.105278077313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.297734845041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.442922786319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.337644709006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-493.031191871585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.411730914734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.087274751990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.056082880405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.149488451336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062213699346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.171093655900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021605204564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.223452964852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052359308952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.225521157922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002068193070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.226077770191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000556612269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.226120590321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042820129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.226121123424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000533104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.226121236538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.226121243984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.226121244264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.226121244289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.226121244302</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">-496.226121244</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.947999816280e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.368438501851e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.725927889780e+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=35227718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69542 IEndB=       69542 NGot=  4160749568 MDV=  4126595131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4126595131 LenY=  4126578306</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.53212443e+00 -5.33745077e-01 -1.83953530e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036673674 0.056177900 -0.022208666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029439577 -0.025941528 0.060299708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842480 -0.003274691 -0.003216819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029015072 -0.010593242 -0.012248220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017259545 -0.017182686 -0.019877925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169413 0.014677700 -0.005807618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010638753 0.001968880 -0.012653039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017663454 -0.019975758 -0.001171076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033248306 -0.003697950 -0.012333583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003050361 0.010000525 -0.006464829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003995514 -0.006854666 0.012769315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000865668 0.005194201 -0.002658647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001274843 0.002670352 0.001428215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005239534 -0.001870929 0.001013133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005802913 -0.002176406 0.001544270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002041789 -0.000011364 0.001718754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006946560 0.002965268 0.001704660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007370385 0.003154910 -0.001877553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007431115 -0.005792593 0.007358831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006993916 0.004459268 0.001055959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008378948 -0.005730819 -0.000122248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002681630 -0.000693021 0.014135065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003172371 0.005553676 -0.000030713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003990483 -0.003027029 -0.002356972</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060299708</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014916103</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258742329361</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258908469311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166139950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258906525257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001944054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258906295347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000229910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258910044035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003748688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258984386687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074342652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258984501332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258984470673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258984521326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258984526068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258984528299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258984528326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258984528326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258984528319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-496.258984528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.939410490197e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.335225773465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.567176019783e+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=35227718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69542 IEndB=       69542 NGot=  4160749568 MDV=  4126595131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4126595131 LenY=  4126578306</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                     <array dataType="xsd:string" dictRef="x:label" size="128">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="128">-18.794305 -18.792327 -14.190968 -14.008363 -9.970435 -9.940685 -9.925330 -9.924952 -9.898082 -9.895575 -1.098175 -0.944713 -0.853567 -0.769227 -0.653467 -0.651126 -0.633141 -0.627653 -0.549880 -0.494800 -0.465046 -0.459383 -0.443022 -0.432780 -0.425544 -0.411814 -0.387906 -0.382665 -0.358819 -0.355233 -0.352146 -0.346953 -0.339075 -0.327308 -0.312288 -0.311678 -0.261504 -0.242457 -0.229872 -0.175850 -0.116573 0.044816 0.064116 0.086398 0.090014 0.092190 0.103248 0.106797 0.113725 0.122224 0.128214 0.139690 0.154487 0.156116 0.163750 0.177707 0.183974 0.192632 0.198047 0.202253 0.209411 0.210318 0.224245 0.230686 0.243448 0.255553 0.295379 0.298428 0.313213 0.328876 0.335335 0.341941 0.352978 0.364597 0.367433 0.374722 0.393476 0.429030 0.447354 0.468509 0.482408 0.533151 0.549696 0.559372 0.602898 0.622580 0.645623 0.660554 0.696819 0.733811 0.745868 0.813084 0.829578 0.840798 0.867784 0.898937 0.916424 0.945880 0.955749 0.967792 1.007546 1.041747 1.052353 1.082023 1.098283 1.123605 1.146566 1.149873 1.177862 1.191077 1.225900 1.245388 1.270798 1.307869 1.371472 1.438821 1.624377 1.730427 22.464982 22.516051 22.581111 22.614720 22.632011 22.637930 31.293132 31.500337 41.466611 41.553448</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="128">29.116758 29.116839 22.047666 22.050383 15.959379 15.957937 15.957905 15.957954 15.955724 15.955562 2.507265 2.833227 1.749596 1.600478 1.403670 1.451997 1.394722 1.981473 1.644393 2.265424 1.377528 1.532330 1.467615 2.058408 1.380386 1.235993 1.049966 1.266847 1.017694 1.207530 1.113069 1.304750 1.117589 1.203944 1.321036 1.313763 2.466661 2.333419 2.572620 1.721026 2.783574 2.268914 1.589147 1.146921 1.138411 1.402034 1.377615 1.243927 1.072131 1.345395 1.385924 1.641962 1.094096 1.270682 1.059100 1.168126 1.599887 1.337609 1.426190 1.832107 1.456759 1.893461 1.779355 1.457228 1.767966 1.409508 1.506781 1.237324 1.312002 2.096227 1.220776 1.330084 1.989175 2.308648 2.427783 2.580788 2.945495 2.240085 2.299891 2.089135 1.919280 2.218961 2.457509 2.006256 2.218037 2.352908 2.300711 2.244867 2.586785 2.348250 2.292307 2.611591 2.682607 2.848450 2.455451 2.716925 2.850711 2.905865 2.969230 3.000342 2.716720 2.758824 2.496149 2.698974 2.653764 2.595775 2.624728 2.716397 2.641919 2.641535 3.147663 2.760173 2.762540 2.904171 3.349145 4.013233 4.884522 5.334976 57.416322 57.389550 57.396991 57.399722 57.393002 57.381346 80.071063 80.071813 105.849659 105.839609</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.939410490197D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2173.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T10:35:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.182784 -0.182109 -0.034459 0.075580 0.320802 -0.456850 -0.719601 -0.754814 -0.646356 -0.643122 0.220875 0.251685 0.247201 0.223050 0.227309 0.236696 0.250573 0.222372 0.213836 0.228331 0.231566 0.199628 0.234654 0.235936</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="35">-9.94069 -9.92533 -9.92495 -9.89808 -9.89558 -1.09817 -0.94471 -0.85357 -0.76923 -0.65347 -0.65113 -0.63314 -0.62765 -0.54988 -0.49480 -0.46505 -0.45938 -0.44302 -0.43278 -0.42554 -0.41181 -0.38791 -0.38267 -0.35882 -0.35523 -0.35215 -0.34695 -0.33908 -0.32731 -0.31229 -0.31168 -0.26150 -0.24246 -0.22987 -0.17585</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.11657 0.04482 0.06412 0.08640 0.09001 0.09219 0.10325 0.10680 0.11373 0.12222 0.12821 0.13969 0.15449 0.15612 0.16375 0.17771 0.18397 0.19263 0.19805 0.20225 0.20941 0.21032 0.22425 0.23069 0.24345 0.25555 0.29538 0.29843 0.31321 0.32888 0.33533 0.34194 0.35298 0.36460 0.36743 0.37472 0.39348 0.42903 0.44735 0.46851 0.48241 0.53315 0.54970 0.55937 0.60290 0.62258 0.64562 0.66055 0.69682 0.73381 0.74587 0.81308 0.82958 0.84080 0.86778 0.89894 0.91642 0.94588 0.95575 0.96779 1.00755 1.04175 1.05235 1.08202 1.09828 1.12361 1.14657 1.14987 1.17786 1.19108 1.22590 1.24539 1.27080 1.30787 1.37147 1.43882 1.62438 1.73043 22.46498 22.51605 22.58111 22.61472 22.63201 22.63793 31.29313 31.50034 41.46661 41.55345</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="128">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="128">-18.79431 -18.79233 -14.19097 -14.00836 -9.97044 -9.94069 -9.92533 -9.92495 -9.89808 -9.89558 -1.09817 -0.94471 -0.85357 -0.76923 -0.65347 -0.65113 -0.63314 -0.62765 -0.54988 -0.49480 -0.46505 -0.45938 -0.44302 -0.43278 -0.42554 -0.41181 -0.38791 -0.38267 -0.35882 -0.35523 -0.35215 -0.34695 -0.33908 -0.32731 -0.31229 -0.31168 -0.26150 -0.24246 -0.22987 -0.17585 -0.11657 0.04482 0.06412 0.08640 0.09001 0.09219 0.10325 0.10680 0.11373 0.12222 0.12821 0.13969 0.15449 0.15612 0.16375 0.17771 0.18397 0.19263 0.19805 0.20225 0.20941 0.21032 0.22425 0.23069 0.24345 0.25555 0.29538 0.29843 0.31321 0.32888 0.33533 0.34194 0.35298 0.36460 0.36743 0.37472 0.39348 0.42903 0.44735 0.46851 0.48241 0.53315 0.54970 0.55937 0.60290 0.62258 0.64562 0.66055 0.69682 0.73381 0.74587 0.81308 0.82958 0.84080 0.86778 0.89894 0.91642 0.94588 0.95575 0.96779 1.00755 1.04175 1.05235 1.08202 1.09828 1.12361 1.14657 1.14987 1.17786 1.19108 1.22590 1.24539 1.27080 1.30787 1.37147 1.43882 1.62438 1.73043 22.46498 22.51605 22.58111 22.61472 22.63201 22.63793 31.29313 31.50034 41.46661 41.55345</array>
                        <matrix cols="128"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="128">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="128">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="128">1.13276 0.85883 0.99133 0.92925 1.11426 0.95187 1.22132 0.34098 0.27365 0.39159 1.13275 0.85883 0.98893 0.93460 1.26153 1.09770 0.92905 0.43071 0.35532 0.24067 1.15926 0.83115 0.82058 0.69963 0.90699 0.96811 1.16625 0.08452 0.10262 0.35477 1.15976 0.83048 0.90451 0.62850 0.98573 0.93949 0.95502 0.19966 0.16626 0.14367 1.17457 0.81383 0.75313 0.45658 0.74214 0.89656 0.85926 -0.00572 -0.02387 -0.01843 1.17434 0.81420 0.73030 0.66935 0.79735 0.94394 0.88764 0.01331 0.25119 0.15815 1.17421 0.81430 0.72457 0.70734 0.93978 0.91572 0.87067 0.22182 0.19571 0.15768 1.17422 0.81431 0.72478 0.71118 0.94066 0.84144 0.93982 0.21905 0.11694 0.22893 1.17430 0.81435 0.73511 0.69468 0.91145 0.86021 0.90206 0.19192 0.14633 0.19833 1.17430 0.81435 0.73486 0.69563 0.89812 0.84828 0.92783 0.18121 0.14578 0.21118 0.51139 0.23390 0.51385 0.25639 0.50886 0.26178 0.50855 0.25845 0.50619 0.26336 0.50778 0.25160 0.50941 0.26490 0.50545 0.25522 0.50949 0.28443 0.51303 0.26157 0.51455 0.24653 0.50933 0.28528 0.51472 0.24633 0.51300 0.26054</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.205841 -0.230102 -0.093886 0.086926 0.351949 -0.439767 -0.721784 -0.711328 -0.628748 -0.631528 0.254708 0.229767 0.229359 0.232995 0.230454 0.240614 0.225691 0.239326 0.206079 0.225399 0.238911 0.205388 0.238950 0.226466</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.84750112e+00 -2.95051553e-01 -5.32697757e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.6959 -0.7499 -1.3540</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9444</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.6012 -60.9021 -63.7047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2799 5.4970 0.6707</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1985 3.5006 0.6979 3.2799 5.4970 0.6707</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.8698 16.7347 -12.9442 -0.0753 -4.9027 -13.6626 -0.1968 7.9439 -1.7167 -5.1250</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1429.1812 -418.7840 -392.0137 49.5929 4.5359 31.4440 33.9705 4.6754 41.3282 -311.4554 -308.1096 -133.4615 19.2481 -2.9339 7.3084</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">-496.2589845</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.962E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.283E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1214909,2.6025841,0.5189068,2.4384991,4.0868702,0.4986583</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8475011 -0.2950516 -0.5326978</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="-2.62199711"
                        y3="1.10234351"
                        z3="-0.03372805">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018293 -0.000007358 0.000004561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000015173 0.000035174 -0.000030728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000052566 0.000058951 -0.000057322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021144 -0.000017969 0.000022658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000038543 -0.000013101 -0.000016501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000085632 -0.000020201 0.000051839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015936 -0.000061518 0.000022791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000013357 0.000012243 0.000026283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006323 -0.000038997 -0.000019873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012363 -0.000015482 0.000028000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004676 0.000012286 -0.000004854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010937 0.000006411 -0.000015976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010603 0.000015502 -0.000006952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001107 0.000005338 0.000011506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004003 0.000015145 -0.000000195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003855 0.000009886 0.000002391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003990 -0.000004611 -0.000006291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005698 -0.000006629 -0.000004272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007189 0.000012106 0.000004698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003060 -0.000008818 0.000003196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005399 0.000012244 0.000012454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003579 0.000001462 -0.000010234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005974 -0.000000720 -0.000017285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001866 -0.000001344 0.000000107</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.10723395"
                        y3="-0.4696815"
                        z3="1.53105869"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.91521638"
                        y3="-0.15456166"
                        z3="0.12899956"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.87715065"
                        y3="0.15833186"
                        z3="0.42567352"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.57142886"
                        y3="-0.22021647"
                        z3="-0.33292028"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.59080258"
                        y3="0.18067467"
                        z3="0.66372454"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4938459"
                        y3="0.56505119"
                        z3="-1.64684446"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5914311"
                        y3="-1.74289776"
                        z3="-0.56769402"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.64902496"
                        y3="-1.20520394"
                        z3="0.85924646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.75842026"
                        y3="0.99281205"
                        z3="-0.25378395"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.39951612"
                        y3="-0.34463082"
                        z3="1.61905593"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.50857769"
                        y3="1.26884068"
                        z3="0.86357109"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.53083939"
                        y3="1.65409248"
                        z3="-1.47733387"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.32558233"
                        y3="0.30000877"
                        z3="-2.32096804"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.45925541"
                        y3="0.30428849"
                        z3="-2.13831741"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.75532853"
                        y3="-2.28829466"
                        z3="0.37640632"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.38441344"
                        y3="-2.02425052"
                        z3="-1.28261078"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.3851728"
                        y3="-2.02958512"
                        z3="-0.99395199"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.03449767"
                        y3="-0.86356668"
                        z3="1.85096915"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.5128769"
                        y3="-1.54224086"
                        z3="0.25749785"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99555874"
                        y3="-2.07736839"
                        z3="1.02934939"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.1532619"
                        y3="1.56032365"
                        z3="0.62457918"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.18454548"
                        y3="1.69357989"
                        z3="-0.88343356"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.62282438"
                        y3="0.63895113"
                        z3="-0.84474527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.07639999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14N2O2/c1-6(2,8(9)10)5-7(3)4/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:24O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s5;s5;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H14N2O2)]</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="-2.6220"
                        y3="1.10234"
                        z3="-0.03373"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.10723"
                        y3="-0.46968"
                        z3="1.53106"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.91522"
                        y3="-0.15456"
                        z3="0.1290"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.87715"
                        y3="0.15833"
                        z3="0.42567"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.57143"
                        y3="-0.22022"
                        z3="-0.33292"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.5908"
                        y3="0.18068"
                        z3="0.66373"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.49385"
                        y3="0.56505"
                        z3="-1.64684"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.59143"
                        y3="-1.7429"
                        z3="-0.56769"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.64903"
                        y3="-1.2052"
                        z3="0.85925"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.75842"
                        y3="0.99281"
                        z3="-0.25378"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.39952"
                        y3="-0.34463"
                        z3="1.61906"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.50858"
                        y3="1.26884"
                        z3="0.86357"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.53084"
                        y3="1.65409"
                        z3="-1.47733"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.32558"
                        y3="0.30001"
                        z3="-2.32097"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.45926"
                        y3="0.30429"
                        z3="-2.13832"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.75533"
                        y3="-2.2883"
                        z3="0.37641"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.38441"
                        y3="-2.02425"
                        z3="-1.28261"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.38517"
                        y3="-2.02958"
                        z3="-0.99395"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.0345"
                        y3="-0.86357"
                        z3="1.85097"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.51288"
                        y3="-1.54224"
                        z3="0.2575"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99556"
                        y3="-2.07737"
                        z3="1.02935"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.15326"
                        y3="1.56032"
                        z3="0.62458"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.18454"
                        y3="1.69358"
                        z3="-0.88343"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.62282"
                        y3="0.63895"
                        z3="-0.84475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C 6 H 14 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.07639999999998</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/C6H14N2O2/c1-6(2,8(9)10)5-7(3)4/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:24O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s5;s5;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/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-26857.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=000087945-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000087945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 14.0030740 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000122 0.000039 0.016721 0.005937</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">-2.476724e-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">588.3081372094</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.621997"
                                 y3="1.102344"
                                 z3="-0.033728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.107234"
                                 y3="-0.469681"
                                 z3="1.531059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.915216"
                                 y3="-0.154562"
                                 z3="0.1290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.877151"
                                 y3="0.158332"
                                 z3="0.425674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.571429"
                                 y3="-0.220216"
                                 z3="-0.33292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.590803"
                                 y3="0.180675"
                                 z3="0.663725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.493846"
                                 y3="0.565051"
                                 z3="-1.646844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.591431"
                                 y3="-1.742898"
                                 z3="-0.567694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.649025"
                                 y3="-1.205204"
                                 z3="0.859246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.75842"
                                 y3="0.992812"
                                 z3="-0.253784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.399516"
                                 y3="-0.344631"
                                 z3="1.619056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.508578"
                                 y3="1.268841"
                                 z3="0.863571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.530839"
                                 y3="1.654092"
                                 z3="-1.477334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.325582"
                                 y3="0.300009"
                                 z3="-2.320968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.459255"
                                 y3="0.304288"
                                 z3="-2.138317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.755329"
                                 y3="-2.288295"
                                 z3="0.376406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.384413"
                                 y3="-2.024251"
                                 z3="-1.282611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.385173"
                                 y3="-2.029585"
                                 z3="-0.993952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.034498"
                                 y3="-0.863567"
                                 z3="1.850969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.512877"
                                 y3="-1.542241"
                                 z3="0.257498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.995559"
                                 y3="-2.077368"
                                 z3="1.029349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.153262"
                                 y3="1.560324"
                                 z3="0.624579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.184545"
                                 y3="1.69358"
                                 z3="-0.883434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.622824"
                                 y3="0.638951"
                                 z3="-0.844745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.07639999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14N2O2/c1-6(2,8(9)10)5-7(3)4/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:24O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s5;s5;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.277016 0.000000 4.710902 4.271437 0.000000 1.287247 1.291981 3.816800 0.000000 2.458355 2.428034 2.530036 1.556815 0.000000 3.414381 2.907685 1.467101 2.479509 1.582655 0.000000 2.723941 3.711167 3.078156 2.524734 1.532664 2.581267 0.000000 3.536060 2.885048 3.048192 2.500906 1.540805 2.571809 2.549650 0.000000 5.822873 4.859457 1.474986 4.746945 3.572504 2.489009 4.392258 3.581316 0.000000 5.386029 5.385085 1.474444 4.758838 3.544798 2.489970 3.563822 4.336375 2.466187 0.000000 3.735635 2.511409 2.133949 2.619226 2.183672 1.106885 3.505955 2.778309 2.525507 3.295559 0.000000 3.260884 3.210992 2.131737 2.667712 2.194378 1.109416 2.793270 3.511283 3.271457 2.527145 1.784921 0.000000 2.600263 4.005729 3.440163 2.769710 2.196443 2.830755 1.102775 3.517195 4.873060 3.571217 3.801064 2.590105 0.000000 2.748800 4.005186 4.088001 2.805057 2.188999 3.548967 1.102939 2.790415 5.308194 4.629503 4.349174 3.800535 1.782379 0.000000 3.815796 4.544251 2.733330 3.471908 2.144032 2.807850 1.103605 2.785995 4.007374 3.051506 3.813465 3.153431 1.799765 1.794164 0.000000 3.892183 2.543271 3.427220 2.692006 2.194063 2.826736 3.507634 1.102563 3.604975 4.848632 2.579860 3.806311 4.362243 3.781578 3.810582 0.000000 3.587049 3.294829 4.046719 2.815084 2.194857 3.542796 2.762293 1.104122 4.639721 5.227257 3.797788 4.362793 3.781099 2.546337 3.090864 1.793824 0.000000 4.446806 3.875703 2.667914 3.452597 2.150783 2.770456 2.816217 1.103468 3.039568 3.913443 3.109194 3.787510 3.826514 3.180356 2.600389 1.801543 1.792983 0.000000 6.277963 5.166710 2.172707 5.215366 4.264502 2.910607 5.169609 4.446405 1.117506 2.819991 2.695591 3.449984 5.488883 6.145670 4.889802 4.308941 5.540152 4.058583 0.000000 6.686952 5.861569 2.120067 5.654435 4.333347 3.416427 4.911316 4.191247 1.105412 2.693902 3.602933 4.158764 5.438550 5.783862 4.298163 4.334549 5.156328 3.403845 1.796829 0.000000 5.706358 4.435006 2.124680 4.512279 3.448799 2.684358 4.510158 3.058584 1.103006 3.413853 2.428474 3.665475 5.156543 5.282662 4.250485 2.835174 4.095387 2.586382 1.796599 1.784480 0.000000 5.830672 5.710993 2.172370 5.225916 4.237977 2.910526 4.410366 5.133762 2.820899 1.117807 3.492987 2.671410 4.242574 5.506785 4.058189 5.490951 6.089092 4.813461 2.719078 3.144834 3.838869 0.000000 4.916748 5.378554 2.124427 4.535209 3.400158 2.687489 3.005021 4.428896 3.414033 1.103117 3.688237 2.457905 2.779854 4.040982 2.545877 5.107385 5.169049 4.136655 3.839060 3.679229 4.232553 1.797296 0.000000 6.314291 6.301355 2.119851 5.665217 4.311832 3.417404 4.194734 4.848702 2.693098 1.105281 4.174621 3.607441 4.322453 5.175021 3.434166 5.406311 5.688303 4.198301 3.141745 2.446350 3.679485 1.796755 1.783924 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H14N2O2</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="2.741189"
                                 y3="0.824415"
                                 z3="-0.600338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.109651"
                                 y3="-1.352697"
                                 z3="-0.81515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.869277"
                                 y3="0.012559"
                                 z3="-0.073949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.932119"
                                 y3="-0.15108"
                                 z3="-0.374908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.612551"
                                 y3="0.1178"
                                 z3="0.406193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.531547"
                                 y3="-0.147304"
                                 z3="-0.65473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.599521"
                                 y3="1.564793"
                                 z3="0.911267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.536421"
                                 y3="-0.900016"
                                 z3="1.560461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.677032"
                                 y3="-1.218597"
                                 z3="0.011896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.632479"
                                 y3="1.184309"
                                 z3="-0.541399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.384531"
                                 y3="-1.1720"
                                 z3="-1.04662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.381161"
                                 y3="0.554108"
                                 z3="-1.501022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.705142"
                                 y3="2.288836"
                                 z3="0.086211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.419289"
                                 y3="1.746227"
                                 z3="1.626486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.363324"
                                 y3="1.73314"
                                 z3="1.423648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.654922"
                                 y3="-1.93138"
                                 z3="1.189125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.316884"
                                 y3="-0.702795"
                                 z3="2.316151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.452228"
                                 y3="-0.791945"
                                 z3="2.038515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.049823"
                                 y3="-1.569706"
                                 z3="-0.981366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.554615"
                                 y3="-1.043161"
                                 z3="0.660746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.083156"
                                 y3="-2.032649"
                                 z3="0.46051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.998833"
                                 y3="1.079373"
                                 z3="-1.592239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.00799"
                                 y3="2.091967"
                                 z3="-0.486275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.511812"
                                 y3="1.33998"
                                 z3="0.109897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 14 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.07639999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14N2O2/c1-6(2,8(9)10)5-7(3)4/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:24O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s5;s5;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1131810 0.8086823 0.7416994</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3787 LenP2D= 13400.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 128 RedAO= T EigKep= 2.81D-03 NBF= 128</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 128 128 128 128 128 MxSgAt= 24 MxSgA2= 24.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-495.891552537697</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.951259026858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059706489161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.913582253346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037676773512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.486370686046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.427211567299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-494.486463418230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092732184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-493.404880165932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.081583252298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.451512106446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.046631940514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-492.293870072125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.157642034321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.971400632677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.677530560552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-495.799699737254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.171700895423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.090160206626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290460469372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.234857690458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144697483832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.254884403894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020026713436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.258932383240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004047979347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259012190067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079806827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259028840453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016650386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259030653925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001813472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259031142919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000488995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259031250110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259031265263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259031267145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259031267191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-496.259031267202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-496.259031267</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.939407602517e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.335225409340e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.567174806121e+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=35227934.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       69758 IEndB=       69758 NGot=  4160749568 MDV=  4126594915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4126594915 LenY=  4126578090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   8256 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160749196 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=35174058.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 3.66D+02 1.66D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 2.37D+02 4.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 4.24D-01 9.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 1.10D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 4.74D-09 7.05D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 2.46D-13 7.84D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.69D-15 1.33D-09 XBig12= 1.86D-16 1.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 326 with 75 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 93.83 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">118.216 2.597 89.307 -2.272 1.094 73.953</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">208.792 18.211 197.955 -15.112 9.643 119.087</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">PT574.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T10:36:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.79431 -18.79233 -14.19098 -14.00838 -9.97044 -9.94070 -9.92533 -9.92495 -9.89808 -9.89557 -1.09818 -0.94472 -0.85357 -0.76923 -0.65347 -0.65113 -0.63314 -0.62765 -0.54988 -0.49480 -0.46505 -0.45939 -0.44303 -0.43278 -0.42555 -0.41181 -0.38791 -0.38267 -0.35882 -0.35522 -0.35214 -0.34695 -0.33907 -0.32731 -0.31229 -0.31168 -0.26151 -0.24246 -0.22988 -0.17586</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="88">-0.11658 0.04481 0.06412 0.08640 0.09002 0.09219 0.10325 0.10679 0.11372 0.12223 0.12822 0.13969 0.15450 0.15612 0.16375 0.17772 0.18398 0.19264 0.19805 0.20226 0.20942 0.21032 0.22424 0.23069 0.24345 0.25556 0.29540 0.29845 0.31322 0.32888 0.33534 0.34195 0.35298 0.36459 0.36743 0.37473 0.39347 0.42904 0.44736 0.46852 0.48236 0.53311 0.54968 0.55932 0.60290 0.62257 0.64560 0.66053 0.69681 0.73380 0.74584 0.81306 0.82958 0.84080 0.86779 0.89893 0.91642 0.94588 0.95575 0.96780 1.00755 1.04172 1.05235 1.08203 1.09829 1.12361 1.14657 1.14988 1.17786 1.19108 1.22590 1.24538 1.27079 1.30787 1.37146 1.43885 1.62439 1.73040 22.46498 22.51605 22.58111 22.61471 22.63200 22.63793 31.29312 31.50032 41.46661 41.55344</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N N C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.205837 -0.230086 -0.093984 0.086949 0.351600 -0.439722 -0.721575 -0.711196 -0.628694 -0.631429 0.254740 0.229797 0.229314 0.232956 0.230416 0.240619 0.225674 0.239319 0.206061 0.225384 0.238913 0.205383 0.238941 0.226457</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O O N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.205837 -0.230086 -0.093984 0.086949 0.351600 0.044816 -0.028889 -0.005584 0.041663 0.039352</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.85709492e+00 2.18864862e-01 5.35915749e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.18215839e+02 2.59698161e+00 8.93074029e+01 -2.27243459e+00 1.09388591e+00 7.39527717e+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">-6.9904 -0.0010 -0.0006 -0.0006 7.0363 17.6093 46.1185 62.7497 81.3826</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">46.0841 62.7011 81.2244 134.2880 196.1286 206.5989 216.7715 223.3992 257.2660 266.9649 293.0722 303.1222 347.2065 387.5138 430.7242 438.9516 501.5079 600.2967 654.3111 754.2865 783.4321 832.7825 912.1357 947.5994 969.5725 1013.3022 1044.6816 1053.0132 1089.5741 1124.9824 1129.0316 1136.6875 1197.3710 1225.0869 1269.5553 1291.1041 1337.5098 1347.6958 1365.0619 1386.4143 1395.0185 1424.1068 1441.9563 1458.8259 1463.5808 1468.2690 1470.4013 1473.6359 1478.6085 1481.8396 1489.5820 1492.9688 2874.6206 2882.9245 2962.1497 2995.7681 3001.6715 3024.1014 3025.4005 3035.6795 3084.9633 3089.2366 3095.5604 3103.8558 3105.0354 3110.2387</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">8.7659 2.9833 2.7153 2.7748 1.4137 1.1598 1.7343 1.1830 1.5749 1.5718 2.6423 3.9815 2.8375 2.5261 2.7186 1.8067 4.3478 3.2828 7.5531 6.6294 4.7475 4.0815 1.6843 1.3497 2.0538 1.4026 1.5297 2.1159 1.2459 1.6255 1.7254 1.6066 4.4049 3.7372 3.9420 2.9499 1.5498 1.2550 1.4613 2.1893 1.7140 1.1364 1.1307 1.0510 1.0611 1.0465 1.1070 1.0520 1.0522 1.0537 1.0626 1.0582 1.0550 1.0553 1.0599 1.0346 1.0355 1.0762 1.0760 1.1034 1.1001 1.1002 1.1001 1.0996 1.1003 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0110 0.0069 0.0106 0.0295 0.0320 0.0292 0.0480 0.0348 0.0614 0.0660 0.1337 0.2155 0.2015 0.2235 0.2972 0.2051 0.6443 0.6970 1.9052 2.2223 1.7168 1.6678 0.8256 0.7141 1.1376 0.8485 0.9836 1.3823 0.8714 1.2121 1.2958 1.2230 3.7209 3.3047 3.7435 2.8972 1.6335 1.3430 1.6043 2.4794 1.9652 1.3579 1.3852 1.3178 1.3392 1.3292 1.4102 1.3460 1.3554 1.3632 1.3892 1.3897 5.1364 5.1677 5.4796 5.4704 5.4969 5.7985 5.8029 5.9909 6.1686 6.1861 6.2108 6.2417 6.2503 6.2721</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.1882 1.4298 0.4033 3.5483 2.3348 1.4468 2.8604 0.6054 1.5949 0.8019 8.5747 1.2089 3.4969 4.5775 1.4162 0.4599 3.4618 4.4851 12.7874 10.4268 38.0094 17.1234 6.8836 0.7464 6.7439 0.1078 19.0883 146.0375 3.7396 15.1918 17.5100 15.5657 130.9259 29.9568 1.9381 23.6131 0.1735 4.9454 97.3896 90.0034 23.9977 3.8116 4.3142 0.4150 4.6240 14.3671 15.0592 19.6105 13.5955 10.3634 14.1768 23.4096 69.8617 218.1214 35.3335 15.1214 9.8988 18.6413 58.8142 10.4659 17.0231 44.5057 5.4641 15.0348 18.4940 12.1164</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        x3="0.590803"
                        y3="0.180675"
                        z3="0.663725"/>
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                        id="a7"
                        x3="-0.493846"
                        y3="0.565051"
                        z3="-1.646844"/>
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                        id="a8"
                        x3="-0.591431"
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                        x3="2.649025"
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                        z3="0.859246"/>
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                        z3="-0.253784"/>
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                        z3="-2.138317"/>
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                        x3="-0.755329"
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                        z3="0.376406"/>
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                        z3="-1.282611"/>
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                        id="a18"
                        x3="0.385173"
                        y3="-2.029585"
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                        x3="3.034498"
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                        x3="1.995559"
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                        z3="1.029349"/>
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                        id="a22"
                        x3="3.153262"
                        y3="1.560324"
                        z3="0.624579"/>
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                        id="a23"
                        x3="2.184545"
                        y3="1.69358"
                        z3="-0.883434"/>
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                        id="a24"
                        x3="3.622824"
                        y3="0.638951"
                        z3="-0.844745"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.07639999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14N2O2/c1-6(2,8(9)10)5-7(3)4/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)/CRV:9.1,10.1/rA:24O1O1NNCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2;s4;s3s5;s5;s5;s3;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
