<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000077577</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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="2.3416"
                        y3="1.1769"
                        z3="-0.2681"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.3415"
                        y3="1.1770"
                        z3="0.2683"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.4050"
                        y3="-1.0199"
                        z3="-0.4249"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.4051"
                        y3="-1.0198"
                        z3="0.4248"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.8756"
                        y3="0.0471"
                        z3="-0.1069"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.8756"
                        y3="0.0472"
                        z3="0.1068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5408"
                        y3="-0.0422"
                        z3="0.5631"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5408"
                        y3="-0.0421"
                        z3="-0.5630"/>
                  <atom elementType="C" id="a9" x3="0.4777" y3="1.1699" z3="1.5076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5901"
                        y3="-1.3321"
                        z3="1.3992"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4775"
                        y3="1.1701"
                        z3="-1.5075"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5902"
                        y3="-1.3321"
                        z3="-1.3992"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.4055"
                        y3="1.1171"
                        z3="2.1545"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.4399"
                        y3="2.1342"
                        z3="0.9910"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.3441"
                        y3="1.2005"
                        z3="2.1818"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.3197"
                        y3="-1.4451"
                        z3="1.9988"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7040"
                        y3="-2.2477"
                        z3="0.8103"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.4263"
                        y3="-1.3116"
                        z3="2.1109"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.4058"
                        y3="1.1172"
                        z3="-2.1544"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3438"
                        y3="1.2008"
                        z3="-2.1819"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.4395"
                        y3="2.1343"
                        z3="-0.9909"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.4264"
                        y3="-1.3114"
                        z3="-2.1110"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.7043"
                        y3="-2.2476"
                        z3="-0.8103"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3195"
                        y3="-1.4451"
                        z3="-1.9989"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.07519999999994</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/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:24O1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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-26207.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=000077577.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000077577</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 16 16 14 14 12 12 12 12 12 12 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 2 2 0 0 0 0 0 0 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 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 6 5 6 7 8 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2327 1.2327 1.2328 1.2329 1.4962 1.4961 1.5614 1.5379 1.538 1.538 1.5381 1.096 1.0946 1.0982 1.0955 1.0946 1.0983 1.0961 1.0983 1.0945 1.0983 1.0945 1.0954</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">1 1 3 2 2 4 5 5 5 8 8 9 6 6 6 7 7 11 7 7 7 13 13 14 7 7 7 16 16 17 8 8 8 19 19 20 8 8 8 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 7 7 4 8 8 8 9 10 9 10 10 7 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">126.6673 116.7766 116.5482 126.6615 116.7795 116.5513 107.1592 105.3418 105.3614 114.4847 114.4777 109.1753 107.1665 105.3436 105.3551 114.4839 114.4744 109.1767 110.9508 113.9466 111.5063 107.0473 105.9451 107.003 110.944 114.3566 111.1644 107.1348 106.2349 106.5609 110.9499 111.5094 113.9468 105.937 107.0428 107.0125 111.1602 114.3529 110.945 106.5644 106.2248 107.1483</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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 3 3 3 2 2 2 4 4 4 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">8 9 10 8 9 10 7 11 12 7 11 12 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">92.3233 -29.9866 -145.3644 -88.634 149.0561 33.6782 92.3112 -30.0026 -145.3801 -88.6254 149.0609 33.6833 -172.837 -56.4147 70.7321 -56.4213 60.0009 -172.8523 70.7272 -172.8506 -45.7038 -171.8281 67.2733 -53.9854 70.7137 -50.1849 -171.4436 -59.1075 179.9939 58.7352 175.2796 -63.4181 57.2979 -67.2532 54.0491 174.7651 62.5718 -176.1258 -55.4099 -171.8216 -53.9876 67.2862 70.7105 -171.4555 -50.1817 -59.1067 58.7273 -179.9989 57.3001 -63.4146 175.2671 174.7703 54.0555 -67.2627 -55.4073 -176.1221 62.5597</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</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= 4656 NPrTT= 23724 LenC2= 4497 LenP2D= 16075.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 144 RedAO= T EigKep= 2.00D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 132</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">0.00218 0.00263 0.00264 0.00277 0.00322 0.00420 0.01080 0.03600 0.03960 0.05068 0.05285 0.05288 0.05458 0.05474 0.05645 0.05714 0.05722 0.05734 0.05857 0.05993 0.06135 0.06470 0.07914 0.14809 0.14875 0.15343 0.15637 0.15737 0.15967 0.16000 0.16000 0.16000 0.16000 0.16000 0.16033 0.16049 0.16180 0.16300 0.18656 0.23795 0.25000 0.25003 0.26535 0.27932 0.28693 0.28699 0.28836 0.30146 0.32819 0.33829 0.33872 0.33876 0.33901 0.33925 0.34119 0.34144 0.34195 0.34290 0.34295 0.34368 0.34673 0.37082 0.71187 0.87499 0.89917 0.89979</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.57952645D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00205834 0.00000263 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000240 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.42309 2.42309 2.43232 2.43231 2.99351 2.99352 3.03915 2.90926 2.91233 2.90928 2.91233 2.08503 2.07890 2.08232 2.08307 2.07842 2.08604 2.08503 2.08232 2.07890 2.08605 2.07842 2.08308 2.16776 2.06612 2.04907 2.16776 2.06612 2.04907 1.81469 1.88295 1.86172 1.96612 1.98715 1.94061 1.81471 1.88295 1.86171 1.96614 1.98714 1.94062 1.90332 1.97500 1.91721 1.89822 1.88586 1.88215 1.90843 1.94888 1.91422 1.90470 1.89403 1.89274 1.90333 1.91721 1.97500 1.88585 1.89821 1.88215 1.91422 1.94889 1.90843 1.89274 1.89403 1.90469 1.83903 -0.25227 -2.33869 -1.28003 2.91186 0.82543 1.83927 -0.25205 -2.33847 -1.27997 2.91190 0.82548 -2.84170 -0.80775 1.42261 -0.80776 1.22620 -2.82662 1.42260 -2.82662 -0.59627 -2.98145 1.18668 -0.91773 1.30891 -0.80615 -2.91056 -0.94573 -3.06079 1.11799 -3.00524 -0.89556 1.20300 -1.01415 1.09553 -3.08910 1.22927 -2.94423 -0.84568 -2.98147 -0.91775 1.18666 1.30886 -2.91060 -0.80619 -0.94577 1.11795 -3.06082 1.20305 -0.89551 -3.00519 -3.08904 1.09558 -1.01409 -0.84561 -2.94418 1.22933</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">0.00004 0.00004 0.00011 0.00011 -0.00003 -0.00003 -0.00007 0.00005 -0.00001 0.00005 -0.00001 -0.00004 0.00000 -0.00004 -0.00005 0.00002 0.00001 -0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00005 -0.00003 0.00013 -0.00011 -0.00003 0.00014 -0.00011 0.00003 0.00005 -0.00009 -0.00003 0.00006 -0.00001 0.00003 0.00005 -0.00009 -0.00003 0.00006 -0.00001 0.00003 -0.00005 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00002 -0.00007 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00001 0.00005 0.00006 0.00004 0.00003 0.00005 -0.00001 -0.00002 0.00000 -0.00005 -0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00005 0.00003 -0.00001 0.00000 -0.00002 -0.00005 -0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">-0.00004 -0.00004 0.00006 0.00006 -0.00002 -0.00002 -0.00027 0.00001 0.00005 0.00002 0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00005 0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00007 -0.00007 -0.00014 0.00006 0.00007 -0.00001 0.00007 -0.00007 -0.00014 0.00006 0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00006 -0.00002 -0.00006 0.00005 -0.00007 0.00001 0.00011 -0.00003 0.00001 0.00000 -0.00002 0.00006 -0.00002 -0.00002 -0.00007 0.00005 -0.00006 -0.00003 0.00011 0.00001 0.00132 0.00125 0.00137 0.00073 0.00066 0.00078 0.00104 0.00097 0.00109 0.00105 0.00098 0.00110 0.00097 0.00096 0.00106 0.00096 0.00095 0.00105 0.00105 0.00105 0.00115 0.00002 0.00006 0.00010 -0.00005 -0.00001 0.00003 -0.00019 -0.00015 -0.00011 -0.00119 -0.00119 -0.00124 -0.00116 -0.00115 -0.00121 -0.00103 -0.00102 -0.00108 0.00002 0.00010 0.00006 -0.00005 0.00003 -0.00001 -0.00019 -0.00011 -0.00015 -0.00125 -0.00119 -0.00120 -0.00122 -0.00116 -0.00117 -0.00108 -0.00103 -0.00103</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">0.00002 0.00002 0.00018 0.00019 0.00002 0.00002 -0.00063 0.00016 0.00000 0.00015 0.00000 -0.00011 0.00003 -0.00013 -0.00012 0.00001 0.00003 -0.00011 -0.00013 0.00003 0.00003 0.00001 -0.00012 -0.00025 0.00074 -0.00047 -0.00026 0.00075 -0.00048 0.00043 0.00040 -0.00116 0.00006 0.00049 -0.00025 0.00042 0.00040 -0.00115 0.00006 0.00050 -0.00026 0.00033 -0.00049 -0.00012 0.00019 0.00012 -0.00001 -0.00028 -0.00008 0.00008 0.00013 0.00045 -0.00028 0.00032 -0.00013 -0.00049 0.00013 0.00020 -0.00001 0.00008 -0.00008 -0.00028 -0.00028 0.00045 0.00013 0.00274 0.00225 0.00297 0.00188 0.00140 0.00211 0.00227 0.00180 0.00251 0.00199 0.00152 0.00224 -0.00033 0.00042 0.00054 0.00042 0.00117 0.00130 0.00055 0.00130 0.00143 -0.00091 -0.00107 -0.00064 -0.00170 -0.00186 -0.00143 -0.00221 -0.00237 -0.00194 0.00111 0.00104 0.00069 0.00118 0.00110 0.00076 0.00146 0.00138 0.00104 -0.00088 -0.00060 -0.00103 -0.00165 -0.00138 -0.00181 -0.00217 -0.00190 -0.00233 0.00079 0.00114 0.00121 0.00085 0.00120 0.00127 0.00113 0.00148 0.00155</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">-0.00002 -0.00002 0.00024 0.00024 0.00000 0.00000 -0.00090 0.00017 0.00004 0.00016 0.00005 -0.00012 0.00003 -0.00012 -0.00011 -0.00002 0.00003 -0.00012 -0.00012 0.00004 0.00003 -0.00003 -0.00011 -0.00020 0.00075 -0.00052 -0.00022 0.00075 -0.00053 0.00050 0.00033 -0.00129 0.00012 0.00056 -0.00027 0.00049 0.00033 -0.00129 0.00012 0.00057 -0.00027 0.00034 -0.00051 -0.00013 0.00017 0.00018 -0.00002 -0.00034 -0.00003 0.00001 0.00014 0.00055 -0.00031 0.00034 -0.00013 -0.00051 0.00019 0.00017 -0.00002 0.00001 -0.00003 -0.00034 -0.00031 0.00055 0.00014 0.00405 0.00350 0.00434 0.00261 0.00206 0.00289 0.00331 0.00277 0.00360 0.00304 0.00250 0.00333 0.00064 0.00138 0.00160 0.00138 0.00212 0.00235 0.00160 0.00234 0.00257 -0.00089 -0.00100 -0.00054 -0.00176 -0.00187 -0.00141 -0.00240 -0.00251 -0.00205 -0.00008 -0.00015 -0.00055 0.00002 -0.00005 -0.00045 0.00043 0.00036 -0.00004 -0.00085 -0.00050 -0.00097 -0.00171 -0.00136 -0.00182 -0.00236 -0.00201 -0.00248 -0.00046 -0.00006 0.00001 -0.00037 0.00004 0.00010 0.00004 0.00045 0.00052</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.42306 2.42306 2.43256 2.43256 2.99352 2.99352 3.03825 2.90944 2.91237 2.90944 2.91237 2.08491 2.07893 2.08220 2.08296 2.07840 2.08608 2.08491 2.08220 2.07894 2.08608 2.07840 2.08297 2.16755 2.06687 2.04855 2.16754 2.06687 2.04854 1.81519 1.88328 1.86043 1.96624 1.98771 1.94035 1.81519 1.88328 1.86042 1.96625 1.98771 1.94035 1.90366 1.97448 1.91709 1.89839 1.88604 1.88213 1.90809 1.94885 1.91423 1.90484 1.89459 1.89243 1.90367 1.91708 1.97448 1.88604 1.89838 1.88212 1.91423 1.94885 1.90809 1.89243 1.89458 1.90483 1.84308 -0.24876 -2.33435 -1.27743 2.91391 0.82832 1.84258 -0.24928 -2.33486 -1.27693 2.91440 0.82882 -2.84107 -0.80637 1.42422 -0.80637 1.22832 -2.82427 1.42421 -2.82428 -0.59369 -2.98234 1.18568 -0.91827 1.30715 -0.80803 -2.91197 -0.94813 -3.06330 1.11594 -3.00531 -0.89571 1.20245 -1.01412 1.09549 -3.08955 1.22971 -2.94387 -0.84572 -2.98232 -0.91825 1.18569 1.30716 -2.91196 -0.80802 -0.94812 1.11594 -3.06330 1.20259 -0.89557 -3.00518 -3.08941 1.09562 -1.01399 -0.84557 -2.94373 1.22985</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">0.000136 0.000042 0.007935 0.002058</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">-1.075409e-06</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 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 6 5 6 7 8 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.2822 1.2822 1.2871 1.2871 1.5841 1.5841 1.6083 1.5395 1.5411 1.5395 1.5411 1.1033 1.1001 1.1019 1.1023 1.0999 1.1039 1.1033 1.1019 1.1001 1.1039 1.0999 1.1023</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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001</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">1 1 3 2 2 4 5 5 5 8 8 9 6 6 6 7 7 11 7 7 7 13 13 14 7 7 7 16 16 17 8 8 8 19 19 20 8 8 8 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 7 7 4 8 8 8 9 10 9 10 10 7 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">124.2033 118.3799 117.403 124.2037 118.3799 117.4029 103.9742 107.8853 106.6686 112.6505 113.8554 111.189 103.9751 107.8849 106.668 112.6513 113.8547 111.1891 109.0521 113.1589 109.8482 108.7602 108.0517 107.8392 109.345 111.6625 109.6769 109.131 108.5202 108.4457 109.0531 109.8483 113.159 108.0515 108.7594 107.8392 109.6769 111.663 109.3447 108.446 108.52 109.1306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 3 3 3 2 2 2 4 4 4 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">8 9 10 8 9 10 7 11 12 7 11 12 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">105.3686 -14.4538 -133.9972 -73.3406 166.837 47.2936 105.3823 -14.4412 -133.9842 -73.3369 166.8396 47.2966 -162.8177 -46.2805 81.5097 -46.281 70.2563 -161.9536 81.5091 -161.9537 -34.1635 -170.8244 67.9916 -52.5822 74.9947 -46.1893 -166.7631 -54.1863 -175.3703 64.0559 -172.1874 -51.3116 68.9268 -58.1063 62.7695 -176.9922 70.4321 -168.6921 -48.4538 -170.8256 -52.5831 67.9906 74.9923 -166.7653 -46.1915 -54.1884 64.054 -175.3722 68.9298 -51.3092 -172.1847 -176.9889 62.7722 -58.1033 -48.45 -168.6889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-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</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="2.3416"
                                 y3="1.1769"
                                 z3="-0.2681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.3415"
                                 y3="1.1770"
                                 z3="0.2683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.4050"
                                 y3="-1.0199"
                                 z3="-0.4249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.4051"
                                 y3="-1.0198"
                                 z3="0.4248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.8756"
                                 y3="0.0471"
                                 z3="-0.1069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.8756"
                                 y3="0.0472"
                                 z3="0.1068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.5408"
                                 y3="-0.0422"
                                 z3="0.5631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.5408"
                                 y3="-0.0421"
                                 z3="-0.5630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.4777" y3="1.1699" z3="1.5076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.5901"
                                 y3="-1.3321"
                                 z3="1.3992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4775"
                                 y3="1.1701"
                                 z3="-1.5075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.5902"
                                 y3="-1.3321"
                                 z3="-1.3992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.4055"
                                 y3="1.1171"
                                 z3="2.1545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.4399"
                                 y3="2.1342"
                                 z3="0.9910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.3441"
                                 y3="1.2005"
                                 z3="2.1818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.3197"
                                 y3="-1.4451"
                                 z3="1.9988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.7040"
                                 y3="-2.2477"
                                 z3="0.8103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.4263"
                                 y3="-1.3116"
                                 z3="2.1109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.4058"
                                 y3="1.1172"
                                 z3="-2.1544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.3438"
                                 y3="1.2008"
                                 z3="-2.1819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.4395"
                                 y3="2.1343"
                                 z3="-0.9909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.4264"
                                 y3="-1.3114"
                                 z3="-2.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.7043"
                                 y3="-2.2476"
                                 z3="-0.8103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.3195"
                                 y3="-1.4451"
                                 z3="-1.9989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07519999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:24O1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.713719 0.000000 2.203301 5.275998 0.000000 5.276056 2.203286 4.884573 0.000000 1.232716 4.381938 1.232833 4.443577 0.000000 4.381957 1.232718 4.443528 1.232876 3.757282 0.000000 2.328085 3.143407 2.325357 3.106953 1.496184 2.460730 0.000000 3.143431 2.328043 3.106912 2.325352 2.460685 1.496094 1.561397 0.000000 2.574351 3.079578 3.499181 3.778595 2.412761 2.959851 1.537936 2.606467 0.000000 3.484641 4.021044 2.592040 3.165156 2.413098 3.106838 1.537965 2.606389 2.506868 0.000000 3.079526 2.574492 3.778482 3.499298 2.959711 2.412789 2.606528 1.538023 3.162789 3.981166 0.000000 4.021184 3.484708 3.165115 2.591982 3.106831 2.413039 2.606458 1.538106 3.981193 3.037129 2.507077 0.000000 3.663212 2.703597 4.372526 3.399501 3.385594 2.738422 2.184494 2.957509 1.096043 2.749596 3.663091 4.319893 0.000000 2.473503 3.028979 3.976775 4.285128 2.760907 3.240204 2.220359 2.848328 1.094614 3.493483 2.830833 4.334674 1.761512 0.000000 2.645293 4.152792 3.584769 4.698221 2.617436 4.000274 2.193122 3.553988 1.098240 2.755910 4.114618 4.793656 1.751799 1.762776 0.000000 4.369924 3.736002 3.671390 2.647121 3.388211 2.868353 2.183992 2.929183 2.777652 1.095457 4.377021 3.410622 2.568360 3.795266 3.130642 0.000000 3.946209 4.614911 2.434464 3.364944 2.734961 3.523608 2.225303 2.880998 3.495344 1.094577 4.295288 2.719406 3.789425 4.393569 3.765743 1.762005 0.000000 3.562309 4.876948 2.733720 4.196154 2.639427 4.094545 2.188874 3.553991 2.724271 1.098257 4.782897 4.048147 3.042364 3.755090 2.514444 1.754681 1.757715 0.000000 2.703519 3.663429 3.399289 4.372665 2.738190 3.385663 2.957573 2.184624 3.663085 4.319851 1.096128 2.749802 4.384613 3.305903 4.437339 4.933640 4.494544 5.013310 0.000000 4.152755 2.645648 4.698091 3.585011 4.000148 2.617585 3.554123 2.193273 4.114757 4.793728 1.098287 2.756105 4.437542 3.757674 5.125103 5.052506 5.003888 5.693307 1.751812 0.000000 3.028790 2.473785 4.284917 3.976951 3.239992 2.761035 2.848343 2.220378 2.830870 4.334580 1.094532 3.493615 3.305963 2.168242 3.757557 4.665272 4.873791 4.997659 1.761464 1.762856 0.000000 4.877063 3.562388 4.196133 2.733709 4.094526 2.639358 3.554090 2.188998 4.782961 4.048235 2.724420 1.098325 5.013416 4.997763 5.693281 4.258300 3.734870 5.095325 3.042522 2.514557 3.755189 0.000000 4.615050 3.946098 3.365045 2.434273 3.523678 2.734799 2.881023 2.225336 4.295240 2.719467 3.495454 1.094515 4.494500 4.873812 5.003798 2.946687 2.147010 3.734831 3.789565 3.765861 4.393607 1.757760 0.000000 3.736234 4.369957 2.647184 3.671328 2.868409 3.388126 2.929325 2.184109 4.377076 3.410730 2.777761 1.095428 4.933683 4.665339 5.052451 4.048479 2.946797 4.258319 2.568464 3.130630 3.795293 1.754597 1.762085 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4760364 0.7819573 0.7486033</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-14.22680 -9.99736 -9.99730 -9.91110 -9.91108 -9.91036 -9.91035 -1.17697 -1.17582 -1.01290 -1.01244 -0.83779 -0.76802 -0.66854 -0.66363 -0.64670 -0.64050 -0.57224 -0.51935 -0.51759 -0.50812 -0.48404 -0.46933 -0.46384 -0.46216 -0.43339 -0.42054 -0.38362 -0.37988 -0.36983 -0.36939 -0.36290 -0.35666 -0.35071 -0.33608 -0.32031 -0.29476 -0.28830 -0.27790 -0.25974 -0.25606 -0.25391</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.13400 -0.12242 0.03901 0.05624 0.07204 0.08664 0.09770 0.10269 0.10752 0.11195 0.12656 0.14156 0.14445 0.14711 0.16701 0.16955 0.17136 0.17530 0.18468 0.19468 0.20163 0.22584 0.24176 0.24218 0.25631 0.25647 0.26160 0.28089 0.30856 0.31498 0.32689 0.33998 0.34669 0.35551 0.35982 0.36541 0.37359 0.39688 0.41726 0.46692 0.50063 0.51283 0.52292 0.54153 0.54166 0.56460 0.59338 0.59639 0.63245 0.64405 0.64519 0.69959 0.70612 0.71346 0.72748 0.75690 0.79804 0.80737 0.82483 0.82693 0.84251 0.87956 0.90560 0.93456 0.95951 1.04834 1.05313 1.06923 1.08277 1.09073 1.10359 1.12749 1.14899 1.16127 1.17459 1.21934 1.27428 1.30440 1.36985 1.37163 1.38741 1.63460 1.69180 1.73394 1.78239 22.43098 22.59331 22.61887 22.62285 22.63722 22.64662 31.22433 31.32570 41.47310 41.47347 41.54960 41.57485</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.81578 -18.81578 -18.81569 -18.81567 -14.22682 -14.22680 -9.99736 -9.99730 -9.91110 -9.91108 -9.91036 -9.91035 -1.17697 -1.17582 -1.01290 -1.01244 -0.83779 -0.76802 -0.66854 -0.66363 -0.64670 -0.64050 -0.57224 -0.51935 -0.51759 -0.50812 -0.48404 -0.46933 -0.46384 -0.46216 -0.43339 -0.42054 -0.38362 -0.37988 -0.36983 -0.36939 -0.36290 -0.35666 -0.35071 -0.33608 -0.32031 -0.29476 -0.28830 -0.27790 -0.25974 -0.25606 -0.25391 -0.13400 -0.12242 0.03901 0.05624 0.07204 0.08664 0.09770 0.10269 0.10752 0.11195 0.12656 0.14156 0.14445 0.14711 0.16701 0.16955 0.17136 0.17530 0.18468 0.19468 0.20163 0.22584 0.24176 0.24218 0.25631 0.25647 0.26160 0.28089 0.30856 0.31498 0.32689 0.33998 0.34669 0.35551 0.35982 0.36541 0.37359 0.39688 0.41726 0.46692 0.50063 0.51283 0.52292 0.54153 0.54166 0.56460 0.59338 0.59639 0.63245 0.64405 0.64519 0.69959 0.70612 0.71346 0.72748 0.75690 0.79804 0.80737 0.82483 0.82693 0.84251 0.87956 0.90560 0.93456 0.95951 1.04834 1.05313 1.06923 1.08277 1.09073 1.10359 1.12749 1.14899 1.16127 1.17459 1.21934 1.27428 1.30440 1.36985 1.37163 1.38741 1.63460 1.69180 1.73394 1.78239 22.43098 22.59331 22.61887 22.62285 22.63722 22.64662 31.22433 31.32570 41.47310 41.47347 41.54960 41.57485</array>
                     <matrix cols="144"
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                            delimiter="|"
                            dictRef="x:label"
                            size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="144">1.13264 0.85888 0.98435 0.92232 1.25256 0.98531 1.09684 0.38009 0.20189 0.35289 1.13264 0.85888 0.98435 0.92232 1.25258 0.98532 1.09681 0.38010 0.20190 0.35288 1.13264 0.85888 0.98425 0.91882 1.23427 1.02640 1.07450 0.37191 0.22812 0.34317 1.13264 0.85888 0.98425 0.91884 1.23421 1.02641 1.07452 0.37192 0.22815 0.34319 1.15956 0.83055 0.90551 0.54788 1.02315 0.95533 0.98591 0.19681 0.02327 0.28256 1.15956 0.83055 0.90551 0.54790 1.02315 0.95533 0.98592 0.19678 0.02328 0.28256 1.17442 0.81381 0.74705 0.48023 0.76089 0.93750 0.85455 0.02941 -0.01031 -0.03820 1.17442 0.81381 0.74704 0.48032 0.76089 0.93746 0.85456 0.02934 -0.01021 -0.03820 1.17417 0.81425 0.72266 0.71217 0.94582 0.89086 0.90231 0.22012 0.15793 0.19044 1.17417 0.81424 0.72225 0.71430 0.94615 0.88052 0.91322 0.22491 0.14931 0.20216 1.17417 0.81425 0.72266 0.71220 0.94578 0.89085 0.90229 0.22013 0.15793 0.19046 1.17417 0.81424 0.72225 0.71431 0.94614 0.88050 0.91320 0.22491 0.14930 0.20216 0.51111 0.25656 0.51064 0.22947 0.51000 0.25075 0.51039 0.24976 0.51083 0.22407 0.51044 0.25333 0.51108 0.25661 0.50998 0.25078 0.51067 0.22940 0.51042 0.25338 0.51085 0.22403 0.51040 0.24974</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0005 -0.3998 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3998</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.7406 -74.4198 -64.9336</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0003 7.4004 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.3759 1.9449 11.4310 0.0003 7.4004 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0027 -0.7433 -0.0045 0.0000 -0.8947 -0.0013 -0.0004 1.1796 -0.0006 -1.0235</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1264.1451 -536.4036 -505.7756 -0.0065 32.7001 0.0054 -0.0046 -11.3671 -0.0021 -323.0115 -258.2074 -174.0652 -0.0048 3.7949 -0.0006</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="2.476151"
                                 y3="1.338216"
                                 z3="-0.084536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.475889"
                                 y3="1.338751"
                                 z3="0.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.395338"
                                 y3="-0.799582"
                                 z3="-0.845866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.395464"
                                 y3="-0.799174"
                                 z3="0.845719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.921229"
                                 y3="0.185145"
                                 z3="-0.165992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.921131"
                                 y3="0.185596"
                                 z3="0.166066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.54761"
                                 y3="-0.044415"
                                 z3="0.588888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.547555"
                                 y3="-0.04411"
                                 z3="-0.588858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.352813"
                                 y3="1.11748"
                                 z3="1.579928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.668678"
                                 y3="-1.391832"
                                 z3="1.327073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.352466"
                                 y3="1.118003"
                                 z3="-1.579597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.668967"
                                 y3="-1.391299"
                                 z3="-1.327397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.509671"
                                 y3="0.894764"
                                 z3="2.231004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.181645"
                                 y3="2.084663"
                                 z3="1.084456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.245369"
                                 y3="1.218447"
                                 z3="2.218187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.310823"
                                 y3="-1.664033"
                                 z3="1.753199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.004765"
                                 y3="-2.194508"
                                 z3="0.65444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.396509"
                                 y3="-1.299687"
                                 z3="2.1519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.50998"
                                 y3="0.895273"
                                 z3="-2.230718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.244983"
                                 y3="1.219343"
                                 z3="-2.217848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.181085"
                                 y3="2.085018"
                                 z3="-1.083871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.396727"
                                 y3="-1.298735"
                                 z3="-2.15224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.005308"
                                 y3="-2.194062"
                                 z3="-0.654994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.310482"
                                 y3="-1.663664"
                                 z3="-1.753544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07519999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:24O1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.954931 0.000000 2.270757 5.400674 0.000000 5.400597 2.270758 5.080674 0.000000 1.282243 4.552834 1.287127 4.541617 0.000000 4.552738 1.282241 4.541640 1.287126 3.856682 0.000000 2.466666 3.362871 2.458230 3.049149 1.584099 2.515227 0.000000 3.362732 2.466669 3.049166 2.458231 2.515207 1.584104 1.608252 0.000000 2.706978 3.207214 3.705606 3.430110 2.525354 2.835178 1.539516 2.619845 0.000000 3.565496 4.346019 2.837918 3.157834 2.506987 3.247049 1.541138 2.639389 2.541723 0.000000 3.206989 2.706943 3.430149 3.705613 2.835170 2.525358 2.619863 1.539523 3.237286 3.973756 0.000000 4.345886 3.565412 3.157842 2.837929 3.247022 2.506980 2.639376 1.541136 3.973733 2.972459 2.541727 0.000000 3.804406 2.944446 4.558182 2.888712 3.486893 2.599828 2.167129 2.972296 1.103350 2.726558 3.820371 4.232456 0.000000 2.681134 2.935709 4.116485 3.874920 2.863204 2.978517 2.216414 2.804173 1.100106 3.518818 2.883901 4.315425 1.791187 0.000000 2.613752 4.291153 3.844905 4.382936 2.684922 3.912122 2.176305 3.562040 1.101918 2.817838 4.121447 4.800690 1.784685 1.779658 0.000000 4.489766 4.060556 3.850418 2.432536 3.476321 2.921166 2.171564 2.857521 2.864830 1.102315 4.341543 3.113314 2.610610 3.839592 3.308570 0.000000 3.897589 4.992341 2.475971 3.680367 2.678762 3.803192 2.199133 2.929112 3.500119 1.099854 4.219683 2.715548 3.784530 4.378783 3.761842 1.794281 0.000000 3.622955 5.121537 3.199119 4.041743 2.802264 4.142021 2.177003 3.587146 2.694281 1.103887 4.777888 4.047233 2.907817 3.750887 2.523537 1.790724 1.787891 0.000000 2.944167 3.804372 2.888758 4.558204 2.599807 3.486907 2.972306 2.167147 3.820353 4.232483 1.103349 2.726595 4.576751 3.537348 4.520839 4.805763 4.256254 4.981076 0.000000 4.290919 2.613640 4.382959 3.844927 3.912106 2.684931 3.562056 2.176310 4.121460 4.800708 1.101917 2.817828 4.520876 3.699900 5.087264 4.995571 4.996577 5.693654 1.784680 0.000000 2.935521 2.681156 3.874987 4.116474 2.978547 2.863199 2.804212 2.216422 2.883922 4.315465 1.100106 3.518823 3.537382 2.198458 3.699905 4.703316 4.768889 4.941179 1.791179 1.779656 0.000000 5.121337 3.622820 4.041722 3.199187 4.141969 2.802282 3.587136 2.177002 4.777873 4.047244 2.694257 1.103888 4.981078 4.941138 5.693637 4.070023 3.800924 5.131061 2.907811 2.523499 3.750864 0.000000 4.992291 3.897503 3.680407 2.475962 3.803205 2.678740 2.929126 2.199138 4.219678 2.715583 3.500124 1.099855 4.256229 4.768861 4.996592 2.561764 2.398960 3.800958 3.784574 3.761821 4.378791 1.787894 0.000000 4.060419 4.489710 2.432518 3.850410 2.921117 3.476315 2.857479 2.171561 4.341497 3.113262 2.864861 1.102317 4.805708 4.703275 4.995521 3.561358 2.561682 4.069942 2.610681 3.308592 3.839625 1.790724 1.794279 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4150953 0.7357048 0.7194268</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= 143 143 143 143 143 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="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= 4656 NPrTT= 23724 LenC2= 4493 LenP2D= 15965.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 144 RedAO= T EigKep= 2.23D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 142 142 142 142 143 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">-644.753761383514</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.944622161750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190860778235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.227447040542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282824878792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.257303746541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029856706000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.258906414852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001602668310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.267005644134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008099229282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268686086319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001680442185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268703834768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017748449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268892651675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188816907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268888819113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003832562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268893328822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004509709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268893313985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268893340800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268893343355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268893343360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268893343651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.268893343655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-645.268893344</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.435681694666e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.166985953388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.049893173891e+03</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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   939524096 MDV=   884939543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939543 LenY=   884918366</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.16180180e-04 -1.57297691e-01 -5.37757524e-05</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 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035177213 0.061145090 -0.016565098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035164901 0.061155030 0.016555390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038656157 -0.056757008 -0.025961730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038635205 -0.056721464 0.025928950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032658390 -0.001727109 0.011046448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032616890 -0.001753865 -0.010974959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008154684 -0.002460925 0.031489348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008162662 -0.002499296 -0.031573418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011297709 0.007395193 0.006934254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009191823 -0.008718127 0.006998993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011326374 0.007308466 -0.006992457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009148959 -0.008613714 -0.007031075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005499878 -0.002489134 0.001448235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317990 0.001318126 -0.003340016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004330682 -0.003017464 -0.000844399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006115868 0.001754936 0.001300584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000855028 -0.000120793 -0.004122183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003940738 0.003679510 0.000594428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005459905 -0.002492924 -0.001413586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004315691 -0.003015031 0.000875255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329742 0.001364732 0.003365756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003917513 0.003676790 -0.000558164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850809 -0.000155387 0.004134129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006139613 0.001744366 -0.001294686</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061155030</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019365809</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">-645.296811799515</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.296988963084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177163569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.296984606913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004356171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.296987836043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003229130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.296990188182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002352139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297364018413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000373830231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297364786044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000767631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297364245908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000540136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297364786771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000540864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297364944354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297364947994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297364948285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297364948551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297364948576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-645.297364949</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">6.425058183949e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.127668922689e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.031089463866e+03</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=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   939524096 MDV=   884939543</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939543 LenY=   884918366</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-18.822692 -18.822690 -18.820945 -18.820944 -14.220618 -14.220607 -10.005814 -10.005780 -9.916503 -9.916502 -9.914926 -9.914915 -1.129775 -1.128759 -0.975753 -0.975505 -0.820549 -0.750345 -0.666230 -0.660292 -0.640160 -0.639924 -0.560123 -0.520168 -0.505380 -0.483169 -0.470731 -0.463216 -0.462280 -0.454980 -0.432132 -0.415285 -0.386537 -0.381742 -0.374839 -0.370321 -0.369652 -0.359964 -0.352929 -0.328268 -0.327091 -0.290834 -0.287152 -0.276100 -0.260787 -0.257504 -0.255036 -0.149086 -0.138468 -0.004220 0.036348 0.067013 0.075019 0.086522 0.088658 0.094653 0.108684 0.115423 0.121269 0.124935 0.135856 0.140674 0.158494 0.160715 0.164092 0.176803 0.181662 0.194925 0.207844 0.211850 0.212129 0.227333 0.237486 0.249565 0.266728 0.291841 0.297963 0.309925 0.324109 0.329892 0.332810 0.355803 0.371994 0.372955 0.393755 0.406679 0.473781 0.489324 0.498149 0.511579 0.527997 0.529584 0.547517 0.599855 0.613038 0.624220 0.630730 0.645332 0.670082 0.700682 0.706218 0.722164 0.731515 0.771388 0.793227 0.797410 0.827629 0.835507 0.877278 0.920273 0.942963 0.954897 1.013744 1.035834 1.065568 1.091722 1.099387 1.114479 1.129669 1.151005 1.156278 1.172907 1.176426 1.233251 1.319444 1.350553 1.364625 1.403050 1.564658 1.662512 1.705093 1.726928 22.424650 22.564858 22.611234 22.614036 22.631337 22.638415 31.225016 31.301855 41.434782 41.457472 41.526135 41.527744</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">29.116270 29.116425 29.116404 29.116534 22.046953 22.048599 15.960936 15.958634 15.955048 15.955070 15.954354 15.955578 2.511395 2.524655 2.835399 2.841198 1.528092 1.617264 1.336470 1.889391 1.956165 1.506590 1.998405 2.503277 1.924152 1.617573 1.812386 2.122458 2.275431 1.983688 1.287484 1.295612 1.047447 1.164306 1.301430 1.086410 1.204653 1.167068 1.150704 1.343505 1.325175 2.465428 2.467496 2.327677 2.368993 2.587367 2.577359 2.784977 2.827318 2.805688 2.665439 1.313320 1.386287 1.963637 1.164622 1.288516 1.187933 1.790683 1.236260 1.360413 1.309987 2.472147 1.495180 1.710896 1.330866 1.361463 1.836305 1.379252 1.954290 2.110515 2.351104 1.559147 1.964471 1.620932 1.551872 1.865208 1.995431 1.307120 1.637360 1.532191 2.315451 2.091734 2.116068 2.534867 2.070865 2.556396 2.083261 1.880269 2.291849 2.461376 2.272281 2.493990 2.471217 2.338569 2.415156 2.382927 2.166450 2.381179 2.483704 2.622568 2.303744 2.336087 2.435391 2.408110 2.348143 2.632123 2.711788 2.431128 2.916694 2.985230 2.996731 3.116619 2.851834 2.850840 2.747239 2.747504 2.724212 2.630540 2.724262 2.704418 2.677278 2.974182 2.927941 2.829444 3.477606 3.100968 2.955841 3.645806 4.910568 5.030799 5.341211 5.285554 57.423782 57.412247 57.390295 57.391066 57.377599 57.396639 80.072838 80.067962 105.850828 105.847016 105.839388 105.840043</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.425058183949D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1975.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T09:24:19.000+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 O O N N C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.167783 -0.167787 -0.172960 -0.173000 0.089466 0.089461 0.250626 0.250557 -0.730724 -0.741241 -0.730724 -0.741190 0.232331 0.259898 0.239249 0.239855 0.265104 0.236225 0.232306 0.239239 0.259927 0.236197 0.265112 0.239858</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="144">1.13277 0.85880 0.99264 0.93661 1.19493 0.94544 1.14510 0.37207 0.21995 0.38252 1.13277 0.85880 0.99264 0.93661 1.19499 0.94543 1.14506 0.37210 0.21993 0.38251 1.13276 0.85882 0.99030 0.93469 1.21850 1.05123 1.01817 0.39620 0.28374 0.32233 1.13276 0.85882 0.99030 0.93469 1.21844 1.05124 1.01821 0.39616 0.28373 0.32236 1.15978 0.83046 0.90738 0.62287 0.98744 0.93073 0.95665 0.20812 0.04923 0.25239 1.15978 0.83046 0.90738 0.62287 0.98745 0.93073 0.95665 0.20812 0.04920 0.25242 1.17458 0.81379 0.74697 0.51310 0.72004 0.92734 0.83908 0.03793 -0.01461 -0.01735 1.17458 0.81379 0.74697 0.51310 0.72005 0.92733 0.83907 0.03793 -0.01461 -0.01734 1.17419 0.81428 0.72248 0.72140 0.94375 0.89364 0.89473 0.21607 0.15705 0.18126 1.17419 0.81427 0.72190 0.72860 0.94915 0.86421 0.91864 0.22384 0.13079 0.19852 1.17419 0.81428 0.72248 0.72140 0.94375 0.89361 0.89476 0.21607 0.15702 0.18130 1.17419 0.81427 0.72190 0.72860 0.94915 0.86425 0.91861 0.22383 0.13082 0.19849 0.50677 0.25993 0.50900 0.24025 0.50735 0.24786 0.50360 0.24082 0.50837 0.22936 0.50848 0.26177 0.50677 0.25993 0.50735 0.24786 0.50900 0.24025 0.50848 0.26177 0.50836 0.22936 0.50360 0.24082</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 O O N N C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.180841 -0.180838 -0.206715 -0.206714 0.094934 0.094934 0.259123 0.259124 -0.718846 -0.724108 -0.718851 -0.724108 0.233299 0.250753 0.244787 0.255581 0.262275 0.229754 0.233301 0.244790 0.250753 0.229756 0.262276 0.255581</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.81490367e-05 -4.08320745e-01 1.37162812e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0001 -1.0378 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0378</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.6649 -73.9913 -66.6145</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0012 8.0898 -0.0015</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.5747 3.0990 10.4757 0.0012 8.0898 -0.0015</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0083 -15.8688 -0.0011 -0.0001 -12.9652 -0.0010 -0.0025 -0.6567 -0.0007 -4.1567</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1327.7767 -546.1689 -538.0947 0.0401 66.0699 0.0534 0.0037 21.3079 0.0019 -329.2338 -284.2828 -182.3513 -0.0074 8.6446 0.0125</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">-645.2973649</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.539E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.071E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.0924464,2.3039971,7.7884492,0.0008644,6.0146015,-0.0011365</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H12N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000281 -0.4083207 0.0000137</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="2.47615087"
                        y3="1.33821641"
                        z3="-0.08453599">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000079624 0.000012556 -0.000012278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000077021 0.000014025 0.000019143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000027931 -0.000108666 -0.000024877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000025534 -0.000106920 0.000030582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000092254 0.000082002 0.000129032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000085135 0.000077630 -0.000143963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000151045 0.000006572 -0.000236113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000153629 0.000005260 0.000237633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000063720 -0.000006363 0.000162460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000049048 0.000012592 0.000066104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000064133 -0.000007867 -0.000161102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000048029 0.000010766 -0.000067543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000023843 0.000017464 -0.000021069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024900 -0.000011504 -0.000025707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000032608 -0.000011735 -0.000025315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022889 0.000027205 -0.000054521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000031780 -0.000006981 0.000001557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000025564 -0.000010033 -0.000010106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000023442 0.000016122 0.000021591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000031614 -0.000012025 0.000025630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000025176 -0.000011124 0.000025772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000025370 -0.000010225 0.000009977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000032216 -0.000006360 -0.000001669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000023674 0.000027610 0.000054784</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.47588889"
                        y3="1.33875136"
                        z3="0.0846997"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39533797"
                        y3="-0.79958238"
                        z3="-0.84586617"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.39546428"
                        y3="-0.79917401"
                        z3="0.84571927"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.92122869"
                        y3="0.18514543"
                        z3="-0.16599226"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.92113114"
                        y3="0.18559633"
                        z3="0.1660665"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.54761027"
                        y3="-0.04441536"
                        z3="0.58888761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.54755539"
                        y3="-0.04410979"
                        z3="-0.58885815"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.35281303"
                        y3="1.1174803"
                        z3="1.57992847"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.66867816"
                        y3="-1.39183182"
                        z3="1.32707335"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.35246617"
                        y3="1.11800312"
                        z3="-1.57959715"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66896686"
                        y3="-1.39129943"
                        z3="-1.32739743"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.50967101"
                        y3="0.89476428"
                        z3="2.23100427"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.18164545"
                        y3="2.08466279"
                        z3="1.08445622"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.2453687"
                        y3="1.21844713"
                        z3="2.21818676"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.31082267"
                        y3="-1.6640332"
                        z3="1.75319923"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.00476464"
                        y3="-2.19450766"
                        z3="0.65444027"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.39650938"
                        y3="-1.29968717"
                        z3="2.15189977"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.5099801"
                        y3="0.89527348"
                        z3="-2.23071756"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24498309"
                        y3="1.21934329"
                        z3="-2.21784782"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.18108493"
                        y3="2.08501823"
                        z3="-1.08387097"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3967266"
                        y3="-1.29873504"
                        z3="-2.15224012"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.00530781"
                        y3="-2.19406216"
                        z3="-0.65499359"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.31048159"
                        y3="-1.66366414"
                        z3="-1.75354421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.07519999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:24O1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000077577</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-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(C6H12N2O4)]</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="2.47615"
                        y3="1.33822"
                        z3="-0.08454"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.47589"
                        y3="1.33875"
                        z3="0.0847"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39534"
                        y3="-0.79958"
                        z3="-0.84587"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.39546"
                        y3="-0.79917"
                        z3="0.84572"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.92123"
                        y3="0.18515"
                        z3="-0.16599"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.92113"
                        y3="0.1856"
                        z3="0.16607"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.54761"
                        y3="-0.04442"
                        z3="0.58889"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.54756"
                        y3="-0.04411"
                        z3="-0.58886"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.35281"
                        y3="1.11748"
                        z3="1.57993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.66868"
                        y3="-1.39183"
                        z3="1.32707"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.35247"
                        y3="1.1180"
                        z3="-1.5796"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66897"
                        y3="-1.3913"
                        z3="-1.3274"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.50967"
                        y3="0.89476"
                        z3="2.2310"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.18165"
                        y3="2.08466"
                        z3="1.08446"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.24537"
                        y3="1.21845"
                        z3="2.21819"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.31082"
                        y3="-1.66403"
                        z3="1.7532"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.00476"
                        y3="-2.19451"
                        z3="0.65444"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.39651"
                        y3="-1.29969"
                        z3="2.1519"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.50998"
                        y3="0.89527"
                        z3="-2.23072"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24498"
                        y3="1.21934"
                        z3="-2.21785"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.18109"
                        y3="2.08502"
                        z3="-1.08387"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.39673"
                        y3="-1.29874"
                        z3="-2.15224"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.00531"
                        y3="-2.19406"
                        z3="-0.65499"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.31048"
                        y3="-1.66366"
                        z3="-1.75354"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.07519999999994</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/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:24O1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/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-22569.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=000077577-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000077577</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 16 16 14 14 12 12 12 12 12 12 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 0 0 2 2 0 0 0 0 0 0 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">0.000877 0.000164 0.018739 0.005659</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.285757e-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">808.7763440342</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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="2.476151"
                                 y3="1.338216"
                                 z3="-0.084536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.475889"
                                 y3="1.338751"
                                 z3="0.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.395338"
                                 y3="-0.799582"
                                 z3="-0.845866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.395464"
                                 y3="-0.799174"
                                 z3="0.845719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.921229"
                                 y3="0.185145"
                                 z3="-0.165992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.921131"
                                 y3="0.185596"
                                 z3="0.166066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.54761"
                                 y3="-0.044415"
                                 z3="0.588888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.547555"
                                 y3="-0.04411"
                                 z3="-0.588858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.352813"
                                 y3="1.11748"
                                 z3="1.579928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.668678"
                                 y3="-1.391832"
                                 z3="1.327073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.352466"
                                 y3="1.118003"
                                 z3="-1.579597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.668967"
                                 y3="-1.391299"
                                 z3="-1.327397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.509671"
                                 y3="0.894764"
                                 z3="2.231004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.181645"
                                 y3="2.084663"
                                 z3="1.084456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.245369"
                                 y3="1.218447"
                                 z3="2.218187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.310823"
                                 y3="-1.664033"
                                 z3="1.753199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.004765"
                                 y3="-2.194508"
                                 z3="0.65444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.396509"
                                 y3="-1.299687"
                                 z3="2.1519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.50998"
                                 y3="0.895273"
                                 z3="-2.230718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.244983"
                                 y3="1.219343"
                                 z3="-2.217848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.181085"
                                 y3="2.085018"
                                 z3="-1.083871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.396727"
                                 y3="-1.298735"
                                 z3="-2.15224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.005308"
                                 y3="-2.194062"
                                 z3="-0.654994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.310482"
                                 y3="-1.663664"
                                 z3="-1.753544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07519999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:24O1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 4.954931 0.000000 2.270756 5.400673 0.000000 5.400597 2.270758 5.080674 0.000000 1.282243 4.552834 1.287127 4.541617 0.000000 4.552738 1.282242 4.541639 1.287125 3.856682 0.000000 2.466666 3.362871 2.458230 3.049149 1.584099 2.515227 0.000000 3.362732 2.466669 3.049166 2.458231 2.515207 1.584104 1.608251 0.000000 2.706978 3.207214 3.705605 3.430110 2.525354 2.835178 1.539515 2.619845 0.000000 3.565496 4.346018 2.837918 3.157833 2.506987 3.247049 1.541138 2.639388 2.541722 0.000000 3.206989 2.706943 3.430149 3.705613 2.835171 2.525358 2.619863 1.539523 3.237285 3.973756 0.000000 4.345886 3.565411 3.157842 2.837928 3.247022 2.506979 2.639376 1.541136 3.973732 2.972458 2.541727 0.000000 3.804406 2.944445 4.558181 2.888712 3.486893 2.599828 2.167128 2.972296 1.103350 2.726558 3.820370 4.232455 0.000000 2.681135 2.935708 4.116485 3.874920 2.863205 2.978517 2.216414 2.804173 1.100106 3.518818 2.883901 4.315424 1.791187 0.000000 2.613753 4.291154 3.844904 4.382936 2.684923 3.912123 2.176305 3.562040 1.101919 2.817838 4.121447 4.800690 1.784685 1.779659 0.000000 4.489765 4.060556 3.850418 2.432536 3.476321 2.921166 2.171564 2.857521 2.864830 1.102315 4.341542 3.113314 2.610609 3.839592 3.308570 0.000000 3.897589 4.992342 2.475970 3.680367 2.678762 3.803192 2.199133 2.929112 3.500119 1.099854 4.219683 2.715548 3.784531 4.378783 3.761842 1.794282 0.000000 3.622955 5.121537 3.199119 4.041742 2.802263 4.142021 2.177003 3.587146 2.694281 1.103888 4.777887 4.047233 2.907816 3.750887 2.523536 1.790724 1.787891 0.000000 2.944168 3.804372 2.888758 4.558204 2.599807 3.486906 2.972307 2.167147 3.820353 4.232483 1.103350 2.726594 4.576751 3.537348 4.520840 4.805763 4.256254 4.981077 0.000000 4.290919 2.613640 4.382959 3.844927 3.912106 2.684931 3.562056 2.176311 4.121460 4.800708 1.101917 2.817827 4.520876 3.699900 5.087265 4.995571 4.996577 5.693653 1.784680 0.000000 2.935522 2.681156 3.874986 4.116474 2.978547 2.863199 2.804212 2.216421 2.883921 4.315465 1.100106 3.518823 3.537382 2.198457 3.699906 4.703316 4.768890 4.941178 1.791179 1.779656 0.000000 5.121337 3.622820 4.041723 3.199187 4.141970 2.802281 3.587136 2.177003 4.777872 4.047244 2.694258 1.103888 4.981078 4.941138 5.693638 4.070023 3.800924 5.131061 2.907810 2.523499 3.750864 0.000000 4.992291 3.897502 3.680408 2.475962 3.803205 2.678739 2.929126 2.199137 4.219678 2.715583 3.500124 1.099854 4.256229 4.768861 4.996592 2.561764 2.398960 3.800958 3.784573 3.761820 4.378790 1.787894 0.000000 4.060418 4.489710 2.432518 3.850410 2.921117 3.476314 2.857479 2.171561 4.341496 3.113262 2.864861 1.102318 4.805708 4.703275 4.995520 3.561357 2.561681 4.069942 2.610681 3.308592 3.839625 1.790725 1.794279 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H12N2O4</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="2.476685"
                                 y3="-1.280117"
                                 z3="-0.06062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.476804"
                                 y3="-1.280112"
                                 z3="0.058906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.440624"
                                 y3="0.857221"
                                 z3="0.705424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.440583"
                                 y3="0.858272"
                                 z3="-0.704206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.927593"
                                 y3="-0.127047"
                                 z3="0.053725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.927585"
                                 y3="-0.126956"
                                 z3="-0.053938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.512361"
                                 y3="0.103097"
                                 z3="-0.619715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.512337"
                                 y3="0.102165"
                                 z3="0.619828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.260019"
                                 y3="-1.058172"
                                 z3="-1.59843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.590388"
                                 y3="1.450956"
                                 z3="-1.36288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.260008"
                                 y3="-1.060573"
                                 z3="1.596813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.590353"
                                 y3="1.448911"
                                 z3="1.365004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.6389"
                                 y3="-0.834981"
                                 z3="-2.198022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.117886"
                                 y3="-2.025644"
                                 z3="-1.094417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.113866"
                                 y3="-1.158826"
                                 z3="-2.287661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.41224"
                                 y3="1.723505"
                                 z3="-1.731057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.965186"
                                 y3="2.25319"
                                 z3="-0.71048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.268922"
                                 y3="1.359254"
                                 z3="-2.228761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.638931"
                                 y3="-0.838319"
                                 z3="2.196723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.113842"
                                 y3="-1.162226"
                                 z3="2.285911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.117916"
                                 y3="-2.027298"
                                 z3="1.091358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.268839"
                                 y3="1.355905"
                                 z3="2.230785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.965194"
                                 y3="2.252117"
                                 z3="0.713824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.412291"
                                 y3="1.720928"
                                 z3="1.733536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.07519999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,7,8,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)/CRV:9.1,10.1,11.1,12.1/rA:24O1O1O1O1NNCCCCCCHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s6s7;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4150958 0.7357048 0.7194269</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= 4656 NPrTT= 23724 LenC2= 4493 LenP2D= 15965.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 144 RedAO= T EigKep= 2.23D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 142 142 142 142 142 MxSgAt= 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">-644.735645717489</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-644.931180838216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195535120727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.230890656383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299709818167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.008225993764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.222664662619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.254614808398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246388814634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.260543543687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005928735289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.295602459714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035058916027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297001924912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001399465198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297037546738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035621826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297346119530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308572792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297344402940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001716589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297346211002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001808061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297346905513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000694511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297347069190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297347070138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297347072630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297347072766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-645.297347072764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-645.297347073</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.425059120699e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.127669352167e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.031089748990e+03</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=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   939524096 MDV=   884939303</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939303 LenY=   884918126</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 939523708 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=56033352.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 6.08D-15 1.33D-09 XBig12= 3.06D+02 1.12D+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= 6.08D-15 1.33D-09 XBig12= 6.05D+02 5.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.08D-15 1.33D-09 XBig12= 8.15D-01 2.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.08D-15 1.33D-09 XBig12= 2.73D-04 2.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.08D-15 1.33D-09 XBig12= 3.58D-08 2.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.08D-15 1.33D-09 XBig12= 3.12D-12 1.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.08D-15 1.33D-09 XBig12= 7.07D-16 2.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 337 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 94.14 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">97.080 -0.002 100.638 3.376 0.010 84.688</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">169.944 -0.005 278.698 15.418 0.090 146.304</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">PT980.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-18T00:19:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.82269 -18.82269 -18.82094 -18.82094 -14.22061 -14.22060 -10.00580 -10.00577 -9.91651 -9.91650 -9.91492 -9.91491 -1.12977 -1.12876 -0.97575 -0.97550 -0.82054 -0.75034 -0.66623 -0.66029 -0.64016 -0.63992 -0.56011 -0.52017 -0.50538 -0.48317 -0.47073 -0.46321 -0.46228 -0.45498 -0.43213 -0.41528 -0.38654 -0.38174 -0.37484 -0.37032 -0.36965 -0.35997 -0.35293 -0.32826 -0.32709 -0.29083 -0.28715 -0.27610 -0.26079 -0.25750 -0.25504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.14908 -0.13847 -0.00421 0.03634 0.06701 0.07503 0.08651 0.08866 0.09465 0.10868 0.11542 0.12127 0.12493 0.13585 0.14067 0.15848 0.16072 0.16409 0.17680 0.18166 0.19493 0.20784 0.21185 0.21213 0.22733 0.23749 0.24956 0.26672 0.29184 0.29796 0.30993 0.32411 0.32990 0.33281 0.35580 0.37200 0.37296 0.39373 0.40668 0.47379 0.48932 0.49814 0.51156 0.52800 0.52959 0.54752 0.59986 0.61304 0.62422 0.63073 0.64534 0.67008 0.70068 0.70623 0.72216 0.73151 0.77138 0.79324 0.79741 0.82764 0.83550 0.87727 0.92027 0.94298 0.95489 1.01374 1.03583 1.06557 1.09172 1.09939 1.11448 1.12967 1.15101 1.15628 1.17291 1.17642 1.23325 1.31951 1.35054 1.36464 1.40306 1.56466 1.66251 1.70510 1.72694 22.42466 22.56486 22.61124 22.61404 22.63134 22.63841 31.22503 31.30186 41.43478 41.45747 41.52614 41.52775</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 O O N N C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.180857 -0.180853 -0.206717 -0.206717 0.094913 0.094911 0.259274 0.259282 -0.719020 -0.724165 -0.719023 -0.724169 0.233342 0.250781 0.244815 0.255590 0.262283 0.229755 0.233344 0.244818 0.250781 0.229757 0.262284 0.255591</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O O N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.180857 -0.180853 -0.206717 -0.206717 0.094913 0.094911 0.259274 0.259282 0.009918 0.023463 0.009919 0.023464</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.16490021e-05 4.08278224e-01 2.34175881e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.70800380e+01 -1.53820787e-03 1.00637989e+02 3.37553792e+00 1.02181356e-02 8.46875096e+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">-7.7788 0.0002 0.0008 0.0009 11.9247 16.4032 50.7968 76.8435 82.4027</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">50.7963 76.8399 82.3795 169.4693 191.1480 204.9672 225.5536 231.1761 248.2794 285.2921 290.4679 299.1161 340.5500 343.8133 358.6731 362.6449 414.3228 471.1013 499.7191 542.1178 558.2426 680.1118 686.3776 714.5394 762.7070 768.2365 877.1239 940.2919 946.7164 957.6551 1007.0047 1019.8166 1124.6247 1149.6439 1168.9410 1186.3665 1202.3327 1210.0213 1231.1147 1250.1892 1378.9275 1382.3468 1387.5843 1410.3213 1412.8883 1416.6059 1457.0944 1460.9565 1463.9976 1464.0236 1479.5973 1483.1921 1483.6091 1496.0316 3007.8362 3008.3045 3014.6748 3016.1719 3101.4015 3102.8657 3109.6372 3110.0704 3125.0007 3129.4173 3129.5870 3133.0905</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">10.7719 8.3027 5.4950 6.3091 5.4052 1.0338 1.1275 1.3371 1.1311 2.2973 2.3253 2.6486 2.6444 5.4677 2.8398 3.1651 2.6674 5.0053 4.8790 4.2624 4.0855 7.2268 5.3851 2.9272 8.0956 9.0136 2.7611 1.4055 1.5741 1.8523 1.2549 1.2848 1.7312 2.1343 2.1535 4.0225 4.2415 9.5766 4.4399 5.0285 1.7719 1.2564 2.9651 1.4834 2.6223 1.1846 1.0640 1.0625 1.0646 1.0526 1.0534 1.0540 1.0783 1.0591 1.0364 1.0368 1.0368 1.0371 1.0999 1.0995 1.0994 1.0993 1.1008 1.1002 1.0993 1.0995</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0164 0.0289 0.0220 0.1068 0.1164 0.0256 0.0338 0.0421 0.0411 0.1102 0.1156 0.1396 0.1807 0.3808 0.2152 0.2452 0.2698 0.6545 0.7178 0.7381 0.7501 1.9695 1.4948 0.8806 2.7747 3.1343 1.2516 0.7321 0.8312 1.0009 0.7498 0.7873 1.2901 1.6620 1.7337 3.3357 3.6126 8.2613 3.9648 4.6306 1.9851 1.4146 3.3637 1.7384 3.0842 1.4006 1.3310 1.3362 1.3444 1.3293 1.3587 1.3662 1.3984 1.3966 5.5245 5.5283 5.5517 5.5588 6.2334 6.2372 6.2635 6.2648 6.3340 6.3482 6.3436 6.3591</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.5647 0.0298 4.3754 13.3287 0.0126 0.3930 0.0940 0.1948 0.3626 0.0753 0.0413 1.5162 0.0119 0.4576 8.1602 0.1094 1.8635 3.6222 3.0274 0.0845 0.6310 0.0379 2.7325 0.0141 1.1275 59.0027 3.0924 0.0174 3.3321 0.3552 0.4771 0.4174 24.4229 0.3221 53.5511 11.1620 0.2124 147.8262 0.0172 1.5586 256.6053 2.1567 78.3143 11.1088 56.3941 2.1951 4.4242 3.8723 2.1438 9.3057 44.0491 8.1777 28.6384 0.5101 11.2828 6.3972 13.1676 0.8753 10.0861 0.1826 1.2104 21.1639 10.9047 10.5766 10.3449 1.0946</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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</module>
