<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294526</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.30461"
                        y3="0.87892"
                        z3="-0.71657"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.67187"
                        y3="-0.61056"
                        z3="-0.00567"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.93447"
                        y3="-0.74999"
                        z3="0.77927"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.42834"
                        y3="0.2127"
                        z3="-0.58916"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.06912"
                        y3="1.15373"
                        z3="0.45785"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.56277"
                        y3="-0.72738"
                        z3="-1.05563"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.29502"
                        y3="0.41951"
                        z3="1.02342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.63323"
                        y3="-0.72698"
                        z3="0.04911"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.98107"
                        y3="-0.08205"
                        z3="-0.03517"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.00045"
                        y3="0.79734"
                        z3="-1.4437"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.36926"
                        y3="2.09886"
                        z3="-0.02957"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.35733"
                        y3="1.44186"
                        z3="1.24845"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.19462"
                        y3="-1.74496"
                        z3="-1.27064"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.98159"
                        y3="-0.35292"
                        z3="-2.00668"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.14874"
                        y3="1.10821"
                        z3="1.13838"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.08332"
                        y3="0.02366"
                        z3="2.03128"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.65252"
                        y3="-1.69471"
                        z3="0.57792"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.63973"
                        y3="-0.59383"
                        z3="-0.38234"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.39117"
                        y3="-1.19559"
                        z3="0.78025"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.80456"
                        y3="-1.72053"
                        z3="1.01759"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.90262"
                        y3="-0.5107"
                        z3="0.5917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C6H12N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.077</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/C6H12N2O/c7-6(9)8-5-3-1-2-4-5/h5,8H,1-4,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21O1NNCCCCCC3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s3;/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-24370.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=000294526.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000294526</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">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="21">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="21">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="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 4 9 19 9 20 21 5 6 10 7 11 12 8 13 14 8 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.2217 1.4929 1.4122 1.0192 1.4207 1.0078 1.0148 1.5467 1.5454 1.1203 1.5368 1.105 1.1021 1.5383 1.1033 1.1046 1.5421 1.1029 1.1033 1.103 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 9 9 9 20 2 2 2 5 5 6 4 4 4 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">9 19 19 20 21 21 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">117.9497 114.517 119.0958 120.121 115.05 113.1907 112.102 108.8753 107.7238 105.6825 110.9199 111.5654 106.7932 109.5315 112.1523 110.7514 112.0908 105.5602 107.0912 112.0203 109.3905 111.8634 110.7563 105.7471 107.3148 110.9468 110.7645 111.1211 110.6395 106.1024 107.5363 110.8708 110.7366 110.6844 110.9449 106.1089 123.4741 120.7872 115.7355</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 9 9 19 19 19 4 4 19 19 20 20 21 21 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">4 4 4 4 4 4 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">5 6 10 5 6 10 1 3 1 3 1 2 1 2 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-89.5918 153.8461 32.7096 58.2974 -58.2647 -179.4012 -13.9436 166.6916 -160.3378 20.2974 -153.799 25.5842 -13.1123 166.2709 -94.6475 145.3691 28.514 23.8214 -96.1619 146.983 144.8884 24.905 -91.9501 98.7267 -24.2713 -141.1884 -21.8708 -144.8688 98.2141 -142.5177 94.4843 -22.4328 -16.7639 -138.3307 104.1045 102.4315 -19.1352 -136.7001 -139.9637 98.4696 -19.0953 11.6941 -109.4325 133.0597 134.7893 13.6627 -103.8451 -107.5138 131.3595 13.8517 3.1451 124.3886 -118.0901 124.6025 -114.1541 3.3673 -117.8022 3.4412 120.9626</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3081 NPrTT= 15450 LenC2= 2978 LenP2D= 10764.</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= 114 RedAO= T EigKep= 3.08D-03 NBF= 114</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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 14 out of a maximum of 126</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="57">0.00098 0.00191 0.00326 0.00395 0.00960 0.01345 0.01519 0.01930 0.02136 0.04049 0.04267 0.04589 0.04866 0.04909 0.04973 0.05368 0.05489 0.05571 0.05868 0.06705 0.07078 0.07123 0.07233 0.07320 0.08714 0.09454 0.11333 0.13060 0.14665 0.16046 0.16069 0.18267 0.20532 0.22086 0.25172 0.26025 0.26525 0.27095 0.27638 0.28737 0.30286 0.32163 0.33163 0.33238 0.33321 0.33343 0.33355 0.33379 0.33421 0.33485 0.34743 0.42932 0.43669 0.44628 0.46038 0.47149 0.84751</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.18069043D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00057460 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000054 0.00000049</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="119">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="119">2.40122 2.79323 2.62904 1.92847 2.64570 1.92267 1.92061 2.93556 2.92613 2.08488 2.94099 2.09241 2.08319 2.95207 2.08882 2.08837 2.96748 2.08679 2.08883 2.09171 2.08688 2.11310 2.06187 2.10627 2.16644 2.03397 2.08124 1.96413 1.92008 1.87431 1.78764 1.94384 1.97518 1.82730 1.89409 1.94612 1.93091 1.98590 1.87825 1.83650 1.96695 1.88909 1.97978 1.91856 1.87156 1.84704 1.94788 1.92420 1.95342 1.92735 1.86504 1.84453 1.94101 1.93919 1.93069 1.95329 1.85688 2.14396 2.12532 2.01389 -1.43242 2.86949 0.71291 1.64255 -0.33873 -2.49531 -0.01298 3.13467 -3.08626 0.06139 -3.08313 0.05248 -0.00175 3.13386 -1.37581 2.84493 0.77910 0.68521 -1.37724 2.84013 2.80153 0.73908 -1.32674 1.43081 -0.73506 -2.80186 -0.66120 -2.82706 1.38932 -2.75584 1.36148 -0.70532 -0.44899 -2.57800 1.63536 1.58824 -0.54077 -2.61059 -2.57808 1.57610 -0.49373 0.38689 -1.70907 2.50916 2.54461 0.44865 -1.61631 -1.64355 2.54368 0.47872 0.03919 2.14190 -2.07395 2.16464 -2.01584 0.05150 -2.04309 0.05962 2.12696</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="119">0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="119">-0.00003 0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00007 0.00000 0.00002 0.00002 0.00000 -0.00003 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00004 0.00000 -0.00004 -0.00084 -0.00086 -0.00087 -0.00117 -0.00119 -0.00120 -0.00023 -0.00032 0.00011 0.00002 0.00021 0.00030 -0.00041 -0.00032 -0.00006 -0.00004 -0.00006 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00006 0.00000 -0.00003 -0.00001 -0.00003 -0.00007 -0.00004 -0.00005 -0.00009 -0.00006 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="119">0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00005 -0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00013 -0.00010 -0.00010 -0.00032 -0.00029 -0.00030 -0.00014 -0.00013 0.00006 0.00007 0.00033 0.00031 -0.00014 -0.00016 -0.00006 -0.00006 -0.00004 -0.00010 -0.00010 -0.00009 -0.00004 -0.00004 -0.00002 -0.00015 -0.00015 -0.00016 -0.00014 -0.00014 -0.00015 -0.00020 -0.00020 -0.00021 0.00030 0.00034 0.00033 0.00030 0.00034 0.00034 0.00029 0.00033 0.00032 0.00033 0.00038 0.00035 0.00033 0.00038 0.00036 0.00036 0.00041 0.00039 -0.00038 -0.00042 -0.00043 -0.00041 -0.00046 -0.00046 -0.00044 -0.00049 -0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="119">0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00011 -0.00002 0.00006 0.00007 0.00004 -0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00097 -0.00096 -0.00097 -0.00149 -0.00148 -0.00150 -0.00037 -0.00045 0.00017 0.00009 0.00054 0.00062 -0.00056 -0.00048 -0.00012 -0.00010 -0.00010 -0.00011 -0.00010 -0.00009 -0.00002 0.00000 0.00000 -0.00012 -0.00013 -0.00018 -0.00012 -0.00014 -0.00019 -0.00021 -0.00023 -0.00028 0.00030 0.00030 0.00032 0.00027 0.00027 0.00029 0.00023 0.00024 0.00026 0.00031 0.00034 0.00036 0.00034 0.00037 0.00039 0.00036 0.00040 0.00041 -0.00037 -0.00040 -0.00042 -0.00037 -0.00040 -0.00042 -0.00041 -0.00044 -0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="119">2.40121 2.79324 2.62905 1.92847 2.64571 1.92267 1.92061 2.93557 2.92610 2.08487 2.94103 2.09241 2.08319 2.95208 2.08880 2.08838 2.96744 2.08678 2.08883 2.09172 2.08688 2.11313 2.06180 2.10627 2.16642 2.03394 2.08123 1.96414 1.92009 1.87419 1.78763 1.94389 1.97525 1.82734 1.89405 1.94616 1.93089 1.98588 1.87825 1.83648 1.96698 1.88907 1.97979 1.91852 1.87160 1.84707 1.94787 1.92422 1.95341 1.92735 1.86501 1.84451 1.94100 1.93922 1.93068 1.95333 1.85686 2.14398 2.12531 2.01388 -1.43339 2.86853 0.71193 1.64105 -0.34021 -2.49681 -0.01335 3.13422 -3.08609 0.06148 -3.08259 0.05309 -0.00231 3.13338 -1.37593 2.84482 0.77900 0.68510 -1.37733 2.84003 2.80151 0.73908 -1.32674 1.43069 -0.73519 -2.80204 -0.66132 -2.82720 1.38913 -2.75605 1.36125 -0.70560 -0.44870 -2.57770 1.63568 1.58851 -0.54050 -2.61030 -2.57785 1.57633 -0.49347 0.38720 -1.70873 2.50952 2.54495 0.44902 -1.61592 -1.64318 2.54407 0.47913 0.03882 2.14150 -2.07436 2.16427 -2.01624 0.05109 -2.04350 0.05918 2.12650</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">0.000015 0.000003 0.003069 0.000575</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">-1.326526e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 4 9 19 9 20 21 5 6 10 7 11 12 8 13 14 8 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.2707 1.4781 1.3912 1.0205 1.4 1.0174 1.0163 1.5534 1.5484 1.1033 1.5563 1.1073 1.1024 1.5622 1.1054 1.1051 1.5703 1.1043 1.1054 1.1069 1.1043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 9 9 9 20 2 2 2 5 5 6 4 4 4 7 7 11 4 4 4 8 8 13 5 5 5 8 8 15 6 6 6 7 7 17 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">9 19 19 20 21 21 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 8 15 16 15 16 16 7 17 18 17 18 18 2 3 3</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">121.0718 118.1362 120.6802 124.1277 116.5377 119.2465 112.5366 110.0124 107.3898 102.4244 111.3737 113.1695 104.6969 108.5233 111.5044 110.633 113.7839 107.6158 105.2234 112.6982 108.2369 113.4329 109.9252 107.2323 105.8279 111.6052 110.2486 111.9228 110.429 106.8589 105.6837 111.2118 111.1073 110.6206 111.9156 106.3916 122.8399 121.7719 115.3873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">9 9 9 19 19 19 4 4 19 19 20 20 21 21 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 4 4 4 4 4 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">5 6 10 5 6 10 1 3 1 3 1 2 1 2 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 8 15 16 8 15 16 8 15 16 7 17 18 7 17 18 7 17 18 6 17 18 6 17 18 6 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-82.0717 164.4099 40.8465 94.1109 -19.4075 -142.9709 -0.7438 179.6031 -176.8295 3.5174 -176.6504 3.0068 -0.1004 179.5568 -78.8281 163.0024 44.6394 39.2597 -78.9098 162.7272 160.5158 42.3463 -76.0166 81.9791 -42.1156 -160.5348 -37.8837 -161.9785 79.6023 -157.898 78.0072 -40.412 -25.7254 -147.7086 93.6993 90.9993 -30.9838 -149.576 -147.7132 90.3036 -28.2885 22.1672 -97.9225 143.764 145.7956 25.7059 -92.6076 -94.1682 145.7421 27.4286 2.2452 122.7218 -118.8284 124.0245 -115.4989 2.9509 -117.0607 3.4159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.304605"
                                 y3="0.878919"
                                 z3="-0.71657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.671868"
                                 y3="-0.610559"
                                 z3="-0.005674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.934466"
                                 y3="-0.749991"
                                 z3="0.779273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.428338"
                                 y3="0.212698"
                                 z3="-0.589155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.069123"
                                 y3="1.153734"
                                 z3="0.457852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.562767"
                                 y3="-0.727376"
                                 z3="-1.055627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.295021"
                                 y3="0.419514"
                                 z3="1.023422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.633231"
                                 y3="-0.726978"
                                 z3="0.049106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.981074"
                                 y3="-0.082054"
                                 z3="-0.035166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.000454"
                                 y3="0.797336"
                                 z3="-1.443703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.369263"
                                 y3="2.09886"
                                 z3="-0.029573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.357333"
                                 y3="1.441859"
                                 z3="1.248454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.194624"
                                 y3="-1.744963"
                                 z3="-1.270637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.981588"
                                 y3="-0.352919"
                                 z3="-2.006683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.14874"
                                 y3="1.108212"
                                 z3="1.138383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.083316"
                                 y3="0.023661"
                                 z3="2.031284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.652519"
                                 y3="-1.694713"
                                 z3="0.57792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.639732"
                                 y3="-0.593826"
                                 z3="-0.382341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.391165"
                                 y3="-1.195585"
                                 z3="0.780249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.804556"
                                 y3="-1.720532"
                                 z3="1.017587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.902616"
                                 y3="-0.510697"
                                 z3="0.591699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C6H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.077</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O/c7-6(9)8-5-3-1-2-4-5/h5,8H,1-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21O1NNCCCCCC3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.321583 0.000000 2.299482 2.398944 0.000000 2.815859 1.492868 3.756037 0.000000 3.582852 2.521634 4.444795 1.546731 0.000000 4.201394 2.471769 4.857208 1.545401 2.464321 0.000000 4.939148 3.304923 5.364223 2.475416 1.536807 2.484753 0.000000 5.248561 3.307602 5.615418 2.480307 2.480037 1.538287 1.542116 0.000000 1.221660 1.412164 1.420707 2.489789 3.327753 3.743874 4.433640 4.659918 0.000000 2.418403 2.121818 3.993695 1.120330 2.210200 2.217244 3.390353 3.388735 2.585296 0.000000 3.931606 3.392306 5.224200 2.180844 1.104957 3.012945 2.187700 3.096638 3.997646 2.359527 0.000000 3.356208 2.616202 3.982496 2.211942 1.102140 3.386361 2.202377 3.364818 3.072155 2.791143 1.757557 0.000000 4.408668 2.524044 4.716088 2.209988 3.377258 1.103287 3.340440 2.201728 3.791664 2.814121 4.042983 4.147615 0.000000 4.642550 3.333353 5.664522 2.177589 3.029279 1.104598 3.142679 2.188796 4.434291 2.359009 3.208602 4.056519 1.760359 0.000000 5.764755 4.342820 6.370814 3.344685 2.188607 3.270837 1.102886 2.195495 5.395270 4.083567 2.347774 2.813430 4.214565 3.659042 0.000000 5.247477 3.484605 5.229169 3.105058 2.186628 3.219324 1.103315 2.189725 4.560774 4.124612 3.010557 2.367092 3.849739 4.056765 1.763137 0.000000 5.733443 3.545070 5.669872 3.153928 3.261167 2.189013 2.190030 1.102963 4.944363 4.163018 4.050554 3.944056 2.354813 2.988433 2.901162 2.321437 0.000000 6.133174 4.328054 6.677860 3.317575 3.219926 2.187449 2.193462 1.103141 5.654724 4.038089 3.539779 4.192571 2.844774 2.333659 2.334654 2.937568 1.763134 0.000000 3.194571 1.019178 2.582041 2.128406 2.784902 2.721674 3.143767 3.146607 2.105389 3.011820 3.822079 2.781290 2.650033 3.755933 4.238711 3.028978 3.090967 4.238143 0.000000 3.164553 2.612941 1.007780 4.095193 4.855934 4.935391 5.530417 5.612008 2.114479 4.501743 5.753700 4.477897 4.607603 5.824410 6.592277 5.287824 5.474819 6.690150 2.481200 0.000000 2.489225 3.287029 1.014771 4.546964 5.244658 5.712359 6.281909 6.561896 2.066160 4.592142 5.915106 4.731910 5.565390 6.434310 7.255436 6.179751 6.661222 7.605437 3.582584 1.688436 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5371941 0.8677586 0.8528627</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="79">0.01551 0.04831 0.07307 0.08849 0.10603 0.11276 0.11729 0.12356 0.13308 0.13695 0.14887 0.15560 0.17314 0.18617 0.20439 0.21714 0.24015 0.26683 0.26870 0.27451 0.28139 0.28728 0.29001 0.30255 0.30751 0.31959 0.33841 0.35239 0.36520 0.37634 0.37886 0.39259 0.41838 0.45537 0.46015 0.46451 0.46943 0.47846 0.49337 0.53554 0.56260 0.57600 0.60071 0.61249 0.66328 0.74504 0.77402 0.82234 0.83927 0.84795 0.89915 0.93477 0.94604 0.95396 0.96529 1.00951 1.01071 1.02426 1.03932 1.07658 1.09103 1.13537 1.14877 1.17843 1.23694 1.33998 1.39441 1.46677 1.47955 1.67800 22.38430 22.46331 22.60785 22.61761 22.67681 22.69476 31.45470 31.49376 41.55933</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="114">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-18.71891 -14.00724 -14.00392 -10.01456 -9.92860 -9.88846 -9.88802 -9.88700 -9.88505 -0.96660 -0.84001 -0.80924 -0.74339 -0.64376 -0.63798 -0.54729 -0.51546 -0.50522 -0.49177 -0.45638 -0.42945 -0.42124 -0.38490 -0.38195 -0.35830 -0.34389 -0.31226 -0.30276 -0.29883 -0.29492 -0.28879 -0.26983 -0.22320 -0.20761 -0.19778 0.01551 0.04831 0.07307 0.08849 0.10603 0.11276 0.11729 0.12356 0.13308 0.13695 0.14887 0.15560 0.17314 0.18617 0.20439 0.21714 0.24015 0.26683 0.26870 0.27451 0.28139 0.28728 0.29001 0.30255 0.30751 0.31959 0.33841 0.35239 0.36520 0.37634 0.37886 0.39259 0.41838 0.45537 0.46015 0.46451 0.46943 0.47846 0.49337 0.53554 0.56260 0.57600 0.60071 0.61249 0.66328 0.74504 0.77402 0.82234 0.83927 0.84795 0.89915 0.93477 0.94604 0.95396 0.96529 1.00951 1.01071 1.02426 1.03932 1.07658 1.09103 1.13537 1.14877 1.17843 1.23694 1.33998 1.39441 1.46677 1.47955 1.67800 22.38430 22.46331 22.60785 22.61761 22.67681 22.69476 31.45470 31.49376 41.55933</array>
                     <matrix cols="114"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0571 4.7701 -1.5668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1367 0.3811 -2.5178 -9.0571 4.7701 -1.5668</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.2430 -0.5408 -5.5577 6.6073 -19.8856 8.7827 -1.8925 0.3031 5.9959 -0.1284</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.262025"
                                 y3="1.084582"
                                 z3="-0.261987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.614015"
                                 y3="-0.55895"
                                 z3="-0.037699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.789261"
                                 y3="-0.926935"
                                 z3="0.798186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.426438"
                                 y3="0.249664"
                                 z3="-0.707343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.099942"
                                 y3="1.267373"
                                 z3="0.253807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.614096"
                                 y3="-0.653229"
                                 z3="-1.121985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.117111"
                                 y3="0.422131"
                                 z3="1.07418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.482248"
                                 y3="-0.806979"
                                 z3="0.167602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.902065"
                                 y3="-0.064979"
                                 z3="0.142409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.050797"
                                 y3="0.758795"
                                 z3="-1.561883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.625892"
                                 y3="2.02954"
                                 z3="-0.353229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.354592"
                                 y3="1.791338"
                                 z3="0.874413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.286996"
                                 y3="-1.618711"
                                 z3="-1.549375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.191403"
                                 y3="-0.127735"
                                 z3="-1.904201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.009467"
                                 y3="1.012479"
                                 z3="1.347364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.656664"
                                 y3="0.081072"
                                 z3="2.019424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.258589"
                                 y3="-1.756825"
                                 z3="0.690066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.558559"
                                 y3="-0.83249"
                                 z3="-0.078268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.34683"
                                 y3="-1.467454"
                                 z3="0.342634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.554024"
                                 y3="-1.871843"
                                 z3="1.093112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.73728"
                                 y3="-0.586244"
                                 z3="0.932872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C6H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.077</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O/c7-6(9)8-5-3-1-2-4-5/h5,8H,1-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21O1NNCCCCCC3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.338256 0.000000 2.334126 2.359197 0.000000 2.850134 1.478115 3.740551 0.000000 3.406212 2.521524 4.498581 1.553431 0.000000 4.334039 2.479727 4.811603 1.548443 2.417824 0.000000 4.626123 3.107707 5.095943 2.462102 1.556303 2.496511 0.000000 5.125493 3.112959 5.310446 2.471513 2.494221 1.562166 1.570325 0.000000 1.270669 1.391229 1.400045 2.498601 3.286277 3.782607 4.154425 4.446729 0.000000 2.585614 2.092081 3.988834 1.103270 2.208977 2.226924 3.429576 3.443702 2.647718 0.000000 4.002145 3.437590 5.436917 2.175326 1.107255 2.790766 2.205120 3.008396 4.132692 2.426298 0.000000 2.938978 2.700741 4.156757 2.209948 1.102378 3.398214 2.240782 3.431873 3.012348 2.676942 1.783269 0.000000 4.643352 2.649925 4.754521 2.222702 3.408216 1.105356 3.425955 2.244003 3.930181 2.728073 3.854264 4.286322 0.000000 4.898939 3.397079 5.722642 2.165641 2.791884 1.105119 3.029625 2.199620 4.577011 2.435278 2.716460 3.844140 1.779568 0.000000 5.512153 4.185380 6.139069 3.387587 2.215203 3.289275 1.104282 2.231642 5.170684 4.230045 2.416755 2.806896 4.275648 3.541467 0.000000 4.644135 3.130074 4.719507 2.996187 2.198784 3.226370 1.105359 2.213474 4.026049 4.024983 3.070334 2.435457 3.970169 3.965397 1.774615 0.000000 5.423647 3.196310 5.116757 3.055410 3.267807 2.217391 2.217073 1.106888 4.524744 4.090584 3.978106 4.030961 2.445028 3.064093 2.943621 2.346780 0.000000 6.130915 4.181727 6.408737 3.372977 3.250307 2.214140 2.231587 1.104331 5.518712 4.214350 3.464393 4.249409 2.818208 2.387431 2.395378 2.975249 1.770496 0.000000 3.247527 1.020500 2.542668 2.156129 3.095209 2.579399 3.190094 2.910420 2.103754 2.944657 4.074902 3.375575 2.504389 3.644961 4.292351 3.037029 2.644362 3.978995 0.000000 3.265273 2.601164 1.017434 4.077449 4.889844 4.874925 5.204054 5.230157 2.143279 4.498378 5.897829 4.682603 4.669073 5.877489 6.271872 4.733056 4.830830 6.309996 2.366105 0.000000 2.528977 3.270709 1.016342 4.552537 5.224532 5.732726 5.942279 6.270318 2.065082 4.650063 6.104096 4.732835 5.698323 6.588512 6.945956 5.542611 6.113891 7.369688 3.552473 1.754577 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2565401 0.9376361 0.8904051</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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3081 NPrTT= 15450 LenC2= 2988 LenP2D= 10814.</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= 114 RedAO= T EigKep= 2.06D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21.</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">-419.768611272272</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.732620999659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035990272613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.953494077663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220873078005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.955363362555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001869284891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.009405594830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054042232276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.035960268927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026554674096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036310733422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350464495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036360373493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049640071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036364892126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004518633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036576443745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211551619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036576575993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036576564303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036576677949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036576684245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036576684367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036576684379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036576684388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-420.036576684</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.182417099619e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.912900803547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.081710737958e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22523170.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58948 IEndB=       58948 NGot=   402653184 MDV=   381106947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381106947 LenY=   381093510</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=   6555 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">-5.63062523e-01 -1.18292477e+00 7.07376708e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">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">0.014354658 0.051047132 -0.035372766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007260453 0.012941782 -0.001253351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006452757 -0.000267378 -0.006342485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011820741 -0.004944313 -0.008448605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001617244 0.010891674 -0.002037085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001538609 0.000361686 -0.010978084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006243916 0.002943655 0.010434048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010965576 -0.007655628 0.000402264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010647301 -0.048096517 0.033575005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031981 -0.008119841 0.010486385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001139193 -0.000048707 -0.001821714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003019405 -0.000322234 -0.000663664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003154569 0.000992329 -0.000310226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985067 0.001546437 0.000010580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000719595 0.000716528 0.001148016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000248517 -0.000827344 0.001810313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000446964 -0.001685934 0.001125865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001239900 -0.000662567 -0.000153868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001526948 -0.004347736 0.002900762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006137541 -0.011833478 0.006084837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003545863 0.007370456 -0.000596227</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051047132</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012129665</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">-420.047026726973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047077955263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051228289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047077902137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047127047379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049145242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047126524920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000522459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047127295283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000770363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047127302065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047127305934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047127306066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047127306081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047127306083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-420.047127306</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.179611902500e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.916856217089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.103513305606e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22524070.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58948 IEndB=       58948 NGot=   402653184 MDV=   381106947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381106947 LenY=   381093510</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=   6555 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="114">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="114">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="114">-18.710109 -14.009705 -14.007609 -10.013891 -9.929905 -9.895900 -9.894981 -9.888830 -9.882127 -0.939305 -0.837450 -0.807776 -0.740304 -0.639257 -0.636601 -0.555602 -0.519431 -0.503293 -0.497311 -0.461620 -0.427266 -0.424862 -0.389004 -0.376668 -0.353057 -0.334514 -0.306871 -0.300810 -0.297808 -0.296641 -0.292153 -0.273421 -0.212756 -0.200088 -0.194625 0.022400 0.039491 0.075413 0.092378 0.103877 0.108409 0.113460 0.122257 0.132484 0.135908 0.151368 0.173959 0.178263 0.188157 0.199527 0.213650 0.225846 0.244775 0.257543 0.260583 0.274635 0.279818 0.291974 0.304178 0.306740 0.329214 0.338267 0.352127 0.359997 0.371726 0.386484 0.407925 0.435531 0.443712 0.448868 0.462061 0.472344 0.479603 0.501685 0.512831 0.552458 0.565577 0.603346 0.628483 0.653383 0.759711 0.805423 0.818327 0.842683 0.867110 0.905552 0.933468 0.942841 0.956184 0.986153 1.024066 1.034092 1.045540 1.074959 1.111680 1.131960 1.140064 1.169568 1.177444 1.262994 1.302321 1.364147 1.467786 1.489724 1.703049 22.380945 22.475307 22.603384 22.617244 22.658973 22.682897 31.453315 31.493896 41.571340</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="114">29.118228 22.046202 22.046704 15.961184 15.960079 15.957475 15.958969 15.958886 15.957388 2.339927 2.141843 1.945432 1.472716 1.458820 1.438718 1.667095 1.398852 1.439272 1.425645 1.438116 1.022433 1.059266 1.235027 1.156779 1.253711 2.321418 1.277005 1.322132 1.341985 1.269653 1.279567 1.123459 1.926396 2.032939 2.227273 2.270695 1.257765 1.232477 1.130450 1.274529 1.222293 1.142204 1.240242 1.074263 1.168603 1.223535 1.892285 1.394223 1.541023 1.455025 1.381936 1.310809 1.396725 1.328212 1.342288 1.436238 1.230860 1.149941 1.440759 1.509637 1.261814 1.466277 1.465335 1.823791 1.914043 1.952053 2.039201 2.391606 2.564694 2.626884 1.967030 2.468248 2.279874 1.867547 3.378297 1.636234 1.980660 2.043745 2.145729 2.412920 2.348069 2.745612 2.624950 3.014640 2.783450 2.875981 3.098091 3.109417 2.989559 2.933937 3.136647 2.927859 2.684838 2.612370 2.777794 2.723168 2.615678 2.585062 2.850412 2.824385 2.896722 3.334420 2.860939 3.579208 5.093812 57.396133 57.419599 57.412029 57.408816 57.369750 57.374950 80.073261 80.075554 105.846333</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.179611902500D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT992.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T12:55:14.000+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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">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="21">-0.264082 -0.386739 -0.629959 -0.090161 -0.452593 -0.478973 -0.456914 -0.455539 0.230759 0.279225 0.220172 0.238376 0.232267 0.223601 0.230016 0.218378 0.220304 0.230145 0.282346 0.287088 0.322285</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-9.89590 -9.89498 -9.88883 -9.88213 -0.93930 -0.83745 -0.80778 -0.74030 -0.63926 -0.63660 -0.55560 -0.51943 -0.50329 -0.49731 -0.46162 -0.42727 -0.42486 -0.38900 -0.37667 -0.35306 -0.33451 -0.30687 -0.30081 -0.29781 -0.29664 -0.29215 -0.27342 -0.21276 -0.20009 -0.19463</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">0.02240 0.03949 0.07541 0.09238 0.10388 0.10841 0.11346 0.12226 0.13248 0.13591 0.15137 0.17396 0.17826 0.18816 0.19953 0.21365 0.22585 0.24478 0.25754 0.26058 0.27463 0.27982 0.29197 0.30418 0.30674 0.32921 0.33827 0.35213 0.36000 0.37173 0.38648 0.40792 0.43553 0.44371 0.44887 0.46206 0.47234 0.47960 0.50168 0.51283 0.55246 0.56558 0.60335 0.62848 0.65338 0.75971 0.80542 0.81833 0.84268 0.86711 0.90555 0.93347 0.94284 0.95618 0.98615 1.02407 1.03409 1.04554 1.07496 1.11168 1.13196 1.14006 1.16957 1.17744 1.26299 1.30232 1.36415 1.46779 1.48972 1.70305 22.38094 22.47531 22.60338 22.61724 22.65897 22.68290 31.45331 31.49390 41.57134</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="114">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-18.71011 -14.00970 -14.00761 -10.01389 -9.92991 -9.89590 -9.89498 -9.88883 -9.88213 -0.93930 -0.83745 -0.80778 -0.74030 -0.63926 -0.63660 -0.55560 -0.51943 -0.50329 -0.49731 -0.46162 -0.42727 -0.42486 -0.38900 -0.37667 -0.35306 -0.33451 -0.30687 -0.30081 -0.29781 -0.29664 -0.29215 -0.27342 -0.21276 -0.20009 -0.19463 0.02240 0.03949 0.07541 0.09238 0.10388 0.10841 0.11346 0.12226 0.13248 0.13591 0.15137 0.17396 0.17826 0.18816 0.19953 0.21365 0.22585 0.24478 0.25754 0.26058 0.27463 0.27982 0.29197 0.30418 0.30674 0.32921 0.33827 0.35213 0.36000 0.37173 0.38648 0.40792 0.43553 0.44371 0.44887 0.46206 0.47234 0.47960 0.50168 0.51283 0.55246 0.56558 0.60335 0.62848 0.65338 0.75971 0.80542 0.81833 0.84268 0.86711 0.90555 0.93347 0.94284 0.95618 0.98615 1.02407 1.03409 1.04554 1.07496 1.11168 1.13196 1.14006 1.16957 1.17744 1.26299 1.30232 1.36415 1.46779 1.48972 1.70305 22.38094 22.47531 22.60338 22.61724 22.65897 22.68290 31.45331 31.49390 41.57134</array>
                        <matrix cols="114"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="114">0.58057 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09620 0.07043 0.02756 -0.00962 0.00811 0.00269 0.02922 0.01893 0.02038 0.01093 0.01474 0.00904 -0.00358 -0.00573 -0.00800 0.00764 -0.06015 -0.00785 -0.00470 0.00908 -0.00030 0.00078 -0.00210 -0.00012 0.00028 0.00059 -0.00116 0.01097 -0.00145 -0.00476 0.00624 -0.00434 -0.00039 -0.00751 -0.00091 -0.01797 -0.00548 0.01802 -0.00261 0.02301 -0.01225 -0.00385 0.02986 0.00405 -0.02549 -0.01156 -0.02331 0.00763 0.00429 -0.00340 -0.00082 -0.00892 -0.00199 0.00434 -0.00966 0.00232 0.00796 -0.01549 -0.00863 0.00384 -0.00195 0.01068 0.00082 -0.00186 0.00072 -0.02815 -0.00306 0.01277 -0.01845 -0.00051 -0.00811 0.00041 -0.00356 0.00705 0.00874 0.00060 0.01065 0.00390 0.00742 0.00734 -0.01228 0.00360 0.00519 -0.00868 -0.00304 0.00152 -0.00150 -0.00736 0.00314 0.00181 -0.00413 -0.02316 0.02273 0.00690 -0.00057 0.14745 -0.00555 0.00049 -0.00013 -0.00007 -0.00052 0.00038 -0.00548 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-0.00059 0.00471 0.00147 0.00167 0.00273 -0.00110 -0.03006 0.41996 -0.71792 -0.40578 -0.62039 0.01949 -0.79641 1.25611 0.05773 -0.38601 -0.42905 -0.61400 0.54707 0.06391 0.10071 -0.37449 -0.11302 -0.13112 -0.01241 -0.06273 -0.11591 -0.04665 0.14575 -0.07905 -0.07163 -0.23401 -0.61935 -0.32580 -0.26891 0.18474 -0.16629 -0.59619 -0.21527 0.07612 -0.02443 0.30188 -0.28820 -0.04272 0.01815 -0.17983 0.05791 0.13575 -0.57865 -0.14972 -0.03654 -0.13279 -1.74755 -0.92084 0.44393 0.49552 -0.58130 0.97476 -1.12345 -0.82634 0.71562 0.04632 -0.14712 0.26220 -0.36750 -0.05923 -0.15328 0.16798 0.00746 0.19209 -0.07369 -0.19252 0.72707 -0.07919 -0.04185 -0.26044 -0.01725 -0.02869 -0.01987 -0.01059 -0.00730 0.01195 -0.03350 -0.01401 -0.02311</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  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">2   N  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">3   N  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">4   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">5   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">6   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">7   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">8   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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="114">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="114">1.13250 0.85924 0.97010 0.85240 1.25845 1.02914 1.09852 0.43995 0.26532 0.40422 1.15912 0.83125 0.82153 0.69213 0.96468 1.00526 1.15218 0.13836 0.20751 0.42895 1.15909 0.83138 0.81887 0.72154 0.99019 0.99629 1.16419 0.25911 0.22462 0.49214 1.17441 0.81415 0.73667 0.54847 0.83511 0.85225 0.88756 0.03409 0.03985 0.13612 1.17433 0.81420 0.72739 0.62000 0.88713 0.88591 0.87807 0.15911 0.13025 0.15141 1.17431 0.81419 0.72410 0.64246 0.86778 0.90038 0.88667 0.13526 0.21800 0.14010 1.17433 0.81429 0.72499 0.61537 0.89410 0.85825 0.89322 0.17545 0.12164 0.16024 1.17434 0.81429 0.72518 0.61314 0.90517 0.88514 0.85174 0.20493 0.15730 0.11525 1.17452 0.81451 0.79493 0.12059 0.84919 0.84723 0.78898 0.13361 0.06164 0.14141 0.51529 0.21070 0.51414 0.28399 0.51247 0.23549 0.51403 0.25732 0.51405 0.26751 0.51574 0.26800 0.51614 0.26518 0.51688 0.27466 0.51592 0.25985 0.49929 0.21372 0.49520 0.20876 0.48847 0.17425</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">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="21">-0.309853 -0.400984 -0.657412 -0.058670 -0.427809 -0.503258 -0.431880 -0.446480 0.273404 0.274009 0.201864 0.252045 0.228659 0.218443 0.216262 0.218674 0.208451 0.224223 0.286989 0.296043 0.337280</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">-6.42652593e-01 -1.53341656e+00 5.35332814e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6335 -3.8976 1.3607</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4397</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-53.1413 -53.5389 -54.6794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.4632 5.8939 -2.2779</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6452 0.2476 -0.8929 -9.4632 5.8939 -2.2779</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.1761 -10.0019 -10.9468 4.5261 -18.8088 12.5247 6.4255 0.4436 3.5066 -3.3319</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1151.3952 -291.8666 -248.3995 -63.1940 45.5956 -21.3947 -14.0506 -21.3637 -6.4891 -271.9682 -250.8144 -86.6828 -12.8235 6.8369 -4.2546</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">-420.0471273</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.518E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.846E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.4797128,0.1841109,-0.6638237,-7.0356479,4.3819813,-1.6935814</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6426526 -1.5334166 0.5353328</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="2.26202511"
                        y3="1.08458211"
                        z3="-0.26198668">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001728 0.000036563 0.000032188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011583 0.000011749 -0.000003161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000586 0.000014632 0.000024645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017003 0.000019291 0.000000794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000140 -0.000006679 0.000018091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000027668 0.000006082 -0.000013852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012339 -0.000038853 -0.000001894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002881 -0.000003117 -0.000019406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007415 -0.000006521 0.000015611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011326 0.000031197 0.000015289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009322 -0.000000975 0.000024880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020473 -0.000013363 0.000030030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016255 0.000023001 -0.000028032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012703 0.000025125 -0.000007947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015689 -0.000037301 -0.000002195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000018299 -0.000038152 -0.000004102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010321 -0.000019680 -0.000038167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004908 -0.000022169 -0.000029057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004954 0.000000752 -0.000015513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004495 0.000005939 -0.000011852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002966 0.000012482 0.000013650</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.61401514"
                        y3="-0.55895033"
                        z3="-0.03769875"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.78926113"
                        y3="-0.92693455"
                        z3="0.7981858"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.42643812"
                        y3="0.2496643"
                        z3="-0.70734306"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09994175"
                        y3="1.26737298"
                        z3="0.25380729"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.61409578"
                        y3="-0.65322896"
                        z3="-1.12198518"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.11711094"
                        y3="0.42213137"
                        z3="1.07418003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.48224807"
                        y3="-0.80697872"
                        z3="0.16760205"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.90206503"
                        y3="-0.06497945"
                        z3="0.14240898"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.05079684"
                        y3="0.75879506"
                        z3="-1.56188279"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.62589182"
                        y3="2.02953984"
                        z3="-0.35322862"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.35459184"
                        y3="1.79133759"
                        z3="0.87441291"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.28699594"
                        y3="-1.61871139"
                        z3="-1.54937488"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.19140296"
                        y3="-0.12773534"
                        z3="-1.90420099"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.00946664"
                        y3="1.01247908"
                        z3="1.34736398"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.65666404"
                        y3="0.08107246"
                        z3="2.01942369"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.25858894"
                        y3="-1.75682523"
                        z3="0.69006569"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.55855893"
                        y3="-0.83248954"
                        z3="-0.07826784"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.34682981"
                        y3="-1.46745425"
                        z3="0.34263386"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.55402358"
                        y3="-1.87184347"
                        z3="1.09311247"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.73728013"
                        y3="-0.58624355"
                        z3="0.93287202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.077</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N2O/c7-6(9)8-5-3-1-2-4-5/h5,8H,1-4,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21O1NNCCCCCC3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294526</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-2018</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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H12N2O)]</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="2.26202"
                        y3="1.08458"
                        z3="-0.26199"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.61402"
                        y3="-0.55895"
                        z3="-0.0377"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.78926"
                        y3="-0.92694"
                        z3="0.79819"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.42644"
                        y3="0.24966"
                        z3="-0.70734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09994"
                        y3="1.26737"
                        z3="0.25381"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6141"
                        y3="-0.65323"
                        z3="-1.12199"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.11711"
                        y3="0.42213"
                        z3="1.07418"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.48225"
                        y3="-0.80698"
                        z3="0.1676"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.90207"
                        y3="-0.06498"
                        z3="0.14241"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.0508"
                        y3="0.7588"
                        z3="-1.56188"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.62589"
                        y3="2.02954"
                        z3="-0.35323"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.35459"
                        y3="1.79134"
                        z3="0.87441"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.2870"
                        y3="-1.61871"
                        z3="-1.54938"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.1914"
                        y3="-0.12774"
                        z3="-1.9042"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.00947"
                        y3="1.01248"
                        z3="1.34736"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.65666"
                        y3="0.08107"
                        z3="2.01942"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.25859"
                        y3="-1.75683"
                        z3="0.69007"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.55856"
                        y3="-0.83249"
                        z3="-0.07827"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.34683"
                        y3="-1.46745"
                        z3="0.34263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.55402"
                        y3="-1.87184"
                        z3="1.09311"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.73728"
                        y3="-0.58624"
                        z3="0.93287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <formula concise="C6H12N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.077</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/C6H12N2O/c7-6(9)8-5-3-1-2-4-5/h5,8H,1-4,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21O1NNCCCCCC3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s3;/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-25066.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=000294526-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000294526</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">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="21">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="21">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="21">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">0.000090 0.000033 0.037089 0.010843</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.349914e-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">468.4965726287</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="2.262025"
                                 y3="1.084582"
                                 z3="-0.261987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.614015"
                                 y3="-0.55895"
                                 z3="-0.037699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.789261"
                                 y3="-0.926935"
                                 z3="0.798186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.426438"
                                 y3="0.249664"
                                 z3="-0.707343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.099942"
                                 y3="1.267373"
                                 z3="0.253807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.614096"
                                 y3="-0.653229"
                                 z3="-1.121985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.117111"
                                 y3="0.422131"
                                 z3="1.07418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.482248"
                                 y3="-0.806979"
                                 z3="0.167602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.902065"
                                 y3="-0.064979"
                                 z3="0.142409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.050797"
                                 y3="0.758795"
                                 z3="-1.561883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.625892"
                                 y3="2.02954"
                                 z3="-0.353229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.354592"
                                 y3="1.791338"
                                 z3="0.874413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.286996"
                                 y3="-1.618711"
                                 z3="-1.549375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.191403"
                                 y3="-0.127735"
                                 z3="-1.904201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.009467"
                                 y3="1.012479"
                                 z3="1.347364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.656664"
                                 y3="0.081072"
                                 z3="2.019424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.258589"
                                 y3="-1.756825"
                                 z3="0.690066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.558559"
                                 y3="-0.83249"
                                 z3="-0.078268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.34683"
                                 y3="-1.467454"
                                 z3="0.342634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.554024"
                                 y3="-1.871843"
                                 z3="1.093112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.73728"
                                 y3="-0.586244"
                                 z3="0.932872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C6H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.077</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O/c7-6(9)8-5-3-1-2-4-5/h5,8H,1-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21O1NNCCCCCC3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.338256 0.000000 2.334126 2.359197 0.000000 2.850134 1.478114 3.740551 0.000000 3.406212 2.521523 4.498582 1.553431 0.000000 4.334039 2.479726 4.811603 1.548443 2.417823 0.000000 4.626123 3.107707 5.095943 2.462102 1.556303 2.496510 0.000000 5.125493 3.112959 5.310446 2.471513 2.494221 1.562166 1.570325 0.000000 1.270668 1.391229 1.400046 2.498601 3.286277 3.782607 4.154425 4.446729 0.000000 2.585613 2.092081 3.988834 1.103271 2.208978 2.226924 3.429577 3.443702 2.647718 0.000000 4.002146 3.437590 5.436918 2.175326 1.107255 2.790766 2.205120 3.008397 4.132693 2.426298 0.000000 2.938978 2.700741 4.156757 2.209949 1.102378 3.398215 2.240783 3.431873 3.012348 2.676943 1.783269 0.000000 4.643351 2.649925 4.754521 2.222702 3.408216 1.105356 3.425955 2.244002 3.930181 2.728073 3.854264 4.286322 0.000000 4.898939 3.397079 5.722642 2.165641 2.791883 1.105120 3.029625 2.199621 4.577011 2.435278 2.716460 3.844140 1.779568 0.000000 5.512154 4.185381 6.139069 3.387587 2.215203 3.289275 1.104282 2.231642 5.170685 4.230046 2.416756 2.806896 4.275648 3.541467 0.000000 4.644135 3.130074 4.719507 2.996187 2.198784 3.226370 1.105359 2.213474 4.026049 4.024983 3.070335 2.435457 3.970169 3.965398 1.774615 0.000000 5.423647 3.196310 5.116756 3.055410 3.267806 2.217391 2.217072 1.106887 4.524744 4.090585 3.978106 4.030961 2.445029 3.064094 2.943621 2.346779 0.000000 6.130915 4.181727 6.408737 3.372977 3.250307 2.214140 2.231587 1.104332 5.518712 4.214351 3.464393 4.249409 2.818208 2.387431 2.395379 2.975250 1.770496 0.000000 3.247526 1.020500 2.542667 2.156128 3.095209 2.579400 3.190093 2.910420 2.103754 2.944657 4.074902 3.375575 2.504389 3.644961 4.292351 3.037029 2.644362 3.978995 0.000000 3.265273 2.601164 1.017433 4.077448 4.889844 4.874926 5.204054 5.230157 2.143279 4.498378 5.897829 4.682603 4.669074 5.877489 6.271873 4.733057 4.830830 6.309997 2.366105 0.000000 2.528977 3.270709 1.016342 4.552537 5.224533 5.732726 5.942279 6.270318 2.065082 4.650063 6.104097 4.732835 5.698323 6.588512 6.945957 5.542611 6.113891 7.369688 3.552473 1.754576 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H12N2O</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="-2.261025"
                                 y3="1.148792"
                                 z3="0.416422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.649674"
                                 y3="-0.521853"
                                 z3="0.133698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.869047"
                                 y3="-0.868909"
                                 z3="-0.587239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.43433"
                                 y3="0.280287"
                                 z3="0.738948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.073117"
                                 y3="1.274767"
                                 z3="-0.269074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.628417"
                                 y3="-0.634377"
                                 z3="1.106673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.035876"
                                 y3="0.403496"
                                 z3="-1.127014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.428604"
                                 y3="-0.818461"
                                 z3="-0.222302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.938034"
                                 y3="-0.011358"
                                 z3="0.011049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.007744"
                                 y3="0.807985"
                                 z3="1.608871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.639524"
                                 y3="2.037237"
                                 z3="0.299994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.305072"
                                 y3="1.801234"
                                 z3="-0.85914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.309556"
                                 y3="-1.589017"
                                 z3="1.563621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.25155"
                                 y3="-0.106914"
                                 z3="1.851507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.921661"
                                 y3="0.976804"
                                 z3="-1.452808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.523877"
                                 y3="0.056487"
                                 z3="-2.043126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.165669"
                                 y3="-1.771899"
                                 z3="-0.719314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.515416"
                                 y3="-0.856563"
                                 z3="-0.030113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.414726"
                                 y3="-1.439294"
                                 z3="-0.246462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.662237"
                                 y3="-1.821114"
                                 z3="-0.879992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.817723"
                                 y3="-0.516081"
                                 z3="-0.679304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C6H12N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.077</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O/c7-6(9)8-5-3-1-2-4-5/h5,8H,1-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)/CRV:6.3,9.1/rA:21O1NNCCCCCC3HHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6s7;s1s2s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2565400 0.9376361 0.8904051</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= 3081 NPrTT= 15450 LenC2= 2988 LenP2D= 10814.</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= 114 RedAO= T EigKep= 2.06D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21.</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">-419.782540475842</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.690158248314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.092382227528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.944967216117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254808967803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-419.974400066005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029432849889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.036139162843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061739096838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.046755218708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010616055865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047183113972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000427895264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047225057522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041943550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047226287238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001229716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047118015710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000108271528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047118083460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047118119492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047118191893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047118195799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047118195866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047118195875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-420.047118195890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-420.047118196</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.179611169923e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.916856066166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.103512583493e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22524262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59140 IEndB=       59140 NGot=   402653184 MDV=   381106755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381106755 LenY=   381093318</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=   6555 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 402652856 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=22523438.</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= 6555 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 8.65D+01 4.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 2.16D+01 1.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 8.09D-02 4.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 4.14D-05 7.53D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 2.12D-09 5.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 5.36D-14 2.63D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 285 with 66 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 78.47 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">93.177 -1.052 76.865 3.066 4.388 65.361</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">133.242 -7.181 139.320 5.629 16.759 102.730</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">PT496.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-17T12:57:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-18.71011 -14.00972 -14.00761 -10.01390 -9.92991 -9.89590 -9.89498 -9.88884 -9.88213 -0.93931 -0.83745 -0.80778 -0.74030 -0.63926 -0.63660 -0.55560 -0.51943 -0.50329 -0.49731 -0.46162 -0.42727 -0.42486 -0.38900 -0.37667 -0.35306 -0.33452 -0.30687 -0.30081 -0.29781 -0.29664 -0.29215 -0.27342 -0.21276 -0.20009 -0.19463</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">0.02239 0.03949 0.07541 0.09236 0.10388 0.10841 0.11345 0.12225 0.13248 0.13591 0.15136 0.17396 0.17826 0.18816 0.19952 0.21365 0.22584 0.24477 0.25754 0.26058 0.27463 0.27981 0.29197 0.30415 0.30674 0.32917 0.33827 0.35211 0.35999 0.37171 0.38648 0.40794 0.43552 0.44371 0.44887 0.46206 0.47235 0.47960 0.50166 0.51283 0.55243 0.56557 0.60334 0.62845 0.65335 0.75970 0.80541 0.81832 0.84268 0.86710 0.90555 0.93347 0.94285 0.95620 0.98616 1.02406 1.03410 1.04553 1.07496 1.11167 1.13196 1.14008 1.16957 1.17744 1.26299 1.30233 1.36416 1.46779 1.48972 1.70305 22.38094 22.47531 22.60339 22.61725 22.65898 22.68290 31.45331 31.49389 41.57133</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">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="21">-0.309836 -0.400937 -0.657423 -0.058599 -0.427904 -0.503304 -0.431973 -0.446429 0.273365 0.273984 0.201894 0.252079 0.228660 0.218452 0.216285 0.218703 0.208441 0.224224 0.286999 0.296043 0.337278</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.309836 -0.113938 -0.024102 0.215386 0.026068 -0.056192 0.003015 -0.013765 0.273365</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">5.93272467e-01 -1.54987897e+00 -5.44737530e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.31771271e+01 -1.05240250e+00 7.68649911e+01 3.06629255e+00 4.38780919e+00 6.53612303e+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">-45.4424 -26.4762 0.0002 0.0006 0.0009 10.4767 15.9951 32.9971 81.7214</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">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="57">-37.3496 26.8427 81.6767 131.8866 202.4369 221.0540 323.5764 387.0788 441.1612 468.8027 502.4530 599.6989 638.2711 676.4600 721.2761 791.5997 799.1256 874.7569 878.9584 896.2884 920.2810 969.8679 1017.1131 1030.1922 1058.2320 1073.0635 1085.8558 1151.5163 1183.1913 1206.1310 1222.4635 1247.2343 1282.3420 1289.0770 1294.2371 1311.2190 1320.6361 1363.7311 1461.8427 1471.6199 1473.9430 1483.8506 1495.6216 1598.0911 1645.0309 2987.4484 3000.1151 3004.1091 3012.5046 3042.4954 3053.1817 3064.0995 3075.3951 3089.6615 3540.6995 3551.5298 3701.8812</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">1.8002 4.0293 3.3820 2.8456 2.4858 1.3952 2.4215 2.9854 1.1939 2.3735 1.1456 4.0391 3.0784 2.0958 6.6910 1.6756 1.7129 2.2727 3.8563 1.9968 2.5331 1.5808 1.6371 2.2592 2.4202 1.7839 1.3797 1.8629 1.4029 1.3483 1.6804 1.2749 1.2675 1.3260 1.4235 1.4967 1.5677 1.4887 1.0853 1.1323 1.0843 1.7333 1.2709 1.3763 3.3870 1.0622 1.0645 1.0610 1.0664 1.0990 1.0879 1.1028 1.1012 1.1017 1.0515 1.0711 1.1039</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0015 0.0017 0.0133 0.0292 0.0600 0.0402 0.1494 0.2635 0.1369 0.3073 0.1704 0.8559 0.7389 0.5651 2.0509 0.6186 0.6445 1.0246 1.7553 0.9451 1.2640 0.8761 0.9979 1.4127 1.5969 1.2103 0.9585 1.4554 1.1571 1.1557 1.4795 1.1685 1.2280 1.2982 1.4048 1.5161 1.6110 1.6312 1.3664 1.4447 1.3879 2.2486 1.6750 2.0710 5.4002 5.5854 5.6450 5.6416 5.7021 5.9937 5.9753 6.1004 6.1365 6.1965 7.7665 7.9599 8.9128</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">1.3764 7.9345 9.9015 5.0400 10.2919 6.1484 0.9372 4.0649 414.5819 9.2593 6.8163 3.7246 0.7135 8.6112 18.2916 2.7924 1.9604 1.5606 4.0339 10.3844 3.7442 0.8656 4.0979 10.0704 2.0352 3.5297 3.6840 5.0795 0.5772 1.0329 25.5025 4.2793 2.9292 1.0920 70.1680 19.2214 16.2167 26.7914 15.2598 64.1836 11.5175 326.8203 82.6249 103.7335 281.9745 25.2298 34.5327 62.5663 22.5338 15.4406 17.9867 3.3427 58.9154 66.1969 32.7240 6.1671 33.4219</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">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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