<?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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.0549"
                        y3="-0.8551"
                        z3="-0.0090"/>
                  <atom elementType="O" id="a2" x3="1.1984" y3="1.2492" z3="0.0010"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.3418"
                        y3="0.4118"
                        z3="-0.0132"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.6231"
                        y3="-0.2196"
                        z3="0.0043"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3201"
                        y3="-0.6226"
                        z3="0.0048"/>
                  <atom elementType="C" id="a6" x3="1.0316" y3="0.0362" z3="0.0121"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.3867"
                        y3="-1.2484"
                        z3="-0.8925"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.3995"
                        y3="-1.2454"
                        z3="0.9034"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.2538"
                        y3="1.0006"
                        z3="0.8148"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.7693"
                        y3="-0.6661"
                        z3="0.9093"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.3432"
                        y3="0.4976"
                        z3="-0.0719"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.9285"
                        y3="-0.4090"
                        z3="-0.0226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
               </bondArray>
               <formula concise="C 2 H 6 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.03359999999999</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/C2H6N2O2/c3-4-1-2(5)6/h4-5H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,6.1/rA:12OO1NNCC3HHHHHH/rB:;;s3;s3;s1s2s5;s5;s5;s3;s4;s4;s1;/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-29220.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=000084227.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">16 16 14 14 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 2 2 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 1 2 3 3 3 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">6 12 6 4 5 9 10 11 6 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.3572 0.981 1.2245 1.4285 1.454 1.0198 1.0197 1.0192 1.5037 1.096 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="16">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">6 4 4 5 3 3 10 3 3 3 6 6 7 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">12 5 9 9 10 11 11 6 7 8 7 8 8 2 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="16">111.9013 108.4009 108.8227 109.8802 109.4517 108.7707 105.8542 108.6641 110.6936 111.3111 107.9843 108.0617 110.0184 123.2107 112.9521 123.8086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="18">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">12 12 5 5 9 9 4 4 4 9 9 9 3 3 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">6 6 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="18">2 5 10 11 10 11 6 7 8 6 7 8 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="18">0.7061 178.8226 68.5718 -176.2123 -50.9019 64.314 -178.9702 62.6077 -60.086 -60.1627 -178.5848 58.7216 -178.2601 -0.1567 -58.1413 119.9621 60.8332 -121.0634</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1176 NPrTT= 6030 LenC2= 1148 LenP2D= 4454.</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= 72 RedAO= T EigKep= 5.00D-03 NBF= 72</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72</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 11 out of a maximum of 55</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="30">0.00127 0.00386 0.00973 0.02205 0.02297 0.02629 0.04131 0.05894 0.06543 0.09751 0.12793 0.13060 0.15556 0.16395 0.17085 0.21853 0.23272 0.24636 0.26099 0.31715 0.33820 0.34108 0.37519 0.42004 0.44381 0.44837 0.45819 0.49985 0.51230 0.88778</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.96313909D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00308563 0.00000533 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000424 0.00000240 0.00000240</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="45">2.64134 1.88205 2.36591 2.67242 2.77488 1.94659 1.94091 1.92752 2.86531 2.08637 2.11255 1.90856 1.98957 2.04218 1.97217 2.05652 1.98497 2.01668 1.91581 1.93655 1.97720 1.91319 1.86651 1.85197 2.13888 1.94616 2.19785 0.01692 -3.09998 1.56040 -2.28131 -0.79544 1.64604 -2.90629 1.25962 -0.82133 -0.51878 -2.63605 1.56617 -2.85419 0.31311 -0.72294 2.44436 1.27749 -1.83839</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="45">0.00020 0.00001 -0.00014 -0.00003 -0.00009 -0.00004 0.00009 0.00008 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00006 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="45">0.00084 -0.00009 -0.00033 0.00007 -0.00021 -0.00009 0.00028 0.00018 -0.00028 0.00020 -0.00016 -0.00058 0.00024 0.00069 0.00040 -0.00074 -0.00023 -0.00101 0.00011 0.00058 -0.00039 -0.00048 0.00041 -0.00026 0.00002 -0.00029 0.00028 0.00013 0.00000 0.00161 -0.00146 -0.00010 -0.00316 0.00350 0.00366 0.00384 0.00528 0.00543 0.00561 -0.00328 -0.00342 -0.00280 -0.00294 -0.00313 -0.00327</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="45">0.00001 0.00010 0.00002 -0.00008 -0.00023 -0.00007 0.00005 0.00013 0.00024 -0.00004 0.00004 0.00033 0.00015 0.00014 0.00022 -0.00011 -0.00020 -0.00041 0.00015 -0.00007 0.00011 -0.00014 -0.00007 0.00000 -0.00021 -0.00002 0.00024 -0.00017 -0.00023 0.00121 0.00009 0.00053 -0.00060 0.00000 0.00013 0.00010 0.00062 0.00074 0.00072 -0.00035 -0.00041 -0.00043 -0.00049 -0.00054 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="45">0.00085 0.00001 -0.00031 -0.00001 -0.00044 -0.00016 0.00033 0.00031 -0.00004 0.00017 -0.00013 -0.00025 0.00039 0.00082 0.00062 -0.00087 -0.00044 -0.00143 0.00026 0.00051 -0.00028 -0.00063 0.00034 -0.00026 -0.00019 -0.00032 0.00051 -0.00004 -0.00023 0.00282 -0.00137 0.00043 -0.00376 0.00351 0.00379 0.00394 0.00590 0.00617 0.00633 -0.00364 -0.00383 -0.00324 -0.00343 -0.00367 -0.00386</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="45">2.64220 1.88206 2.36560 2.67241 2.77444 1.94644 1.94124 1.92783 2.86527 2.08654 2.11242 1.90831 1.98995 2.04301 1.97280 2.05566 1.98453 2.01524 1.91608 1.93706 1.97693 1.91257 1.86685 1.85172 2.13869 1.94585 2.19836 0.01688 -3.10021 1.56322 -2.28267 -0.79501 1.64228 -2.90278 1.26341 -0.81739 -0.51288 -2.62988 1.57251 -2.85783 0.30928 -0.72618 2.44093 1.27382 -1.84225</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">0.000197 0.000047 0.007813 0.003086</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.105610e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="11">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="11">1 1 2 3 3 3 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="11">6 12 6 4 5 9 10 11 6 7 8</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="11">1.3977 0.9959 1.252 1.4142 1.4684 1.0301 1.0271 1.02 1.5163 1.1041 1.1179</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="11">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">6 4 4 5 3 3 10 3 3 3 6 6 7 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="16">12 5 9 9 10 11 11 6 7 8 7 8 8 2 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="16">109.3525 113.9938 117.0084 112.9972 117.8302 113.7304 115.547 109.768 110.9562 113.2855 109.6179 106.943 106.1103 122.5486 111.5068 125.9276</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">12 12 5 5 9 9 4 4 4 9 9 9 3 3 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">1 1 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">6 6 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="17">2 5 10 11 10 11 6 7 8 6 7 8 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="17">0.9693 -177.6156 89.4045 -130.7093 -45.5754 94.3109 -166.5179 72.1711 -47.059 -29.7238 -151.0348 89.7351 -163.5332 17.9399 -41.4215 140.0516 73.1949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.0549"
                                 y3="-0.8551"
                                 z3="-0.0090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.1984" y3="1.2492" z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.3418"
                                 y3="0.4118"
                                 z3="-0.0132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.6231"
                                 y3="-0.2196"
                                 z3="0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.3201"
                                 y3="-0.6226"
                                 z3="0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.0316" y3="0.0362" z3="0.0121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.3867"
                                 y3="-1.2484"
                                 z3="-0.8925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.3995"
                                 y3="-1.2454"
                                 z3="0.9034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.2538"
                                 y3="1.0006"
                                 z3="0.8148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.7693"
                                 y3="-0.6661"
                                 z3="0.9093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.3432"
                                 y3="0.4976"
                                 z3="-0.0719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.9285"
                                 y3="-0.4090"
                                 z3="-0.0226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 6 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.03359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H6N2O2/c3-4-1-2(5)6/h4-5H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,6.1/rA:12OO1NNCC3HHHHHH/rB:;;s3;s3;s1s2s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.271953 0.000000 3.625276 2.674707 0.000000 4.720987 4.094050 1.428531 0.000000 2.386393 2.410289 1.454021 2.337994 0.000000 1.357204 1.224465 2.403069 3.663649 1.503717 0.000000 2.626151 3.090128 2.107522 2.619955 1.095997 2.116618 0.000000 2.647430 3.096876 2.115277 2.608648 1.096205 2.117773 1.795948 0.000000 3.881979 2.595642 1.019810 2.005188 2.040263 2.607192 2.953767 2.404619 0.000000 4.914458 4.498447 2.012618 1.019687 2.611244 3.968001 3.043409 2.439585 2.254675 0.000000 5.565360 4.603949 2.004098 1.019179 3.224882 4.399866 3.530268 3.557335 2.324831 1.626749 0.000000 0.981003 2.396545 4.348478 5.554895 3.255730 1.948753 3.528721 3.554240 4.492198 5.779227 6.337079 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">9.6412000 1.9532209 1.6567946</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="19">-9.94040 -1.04195 -0.95483 -0.90781 -0.74528 -0.65093 -0.56440 -0.49277 -0.46386 -0.43961 -0.42212 -0.40569 -0.39696 -0.35755 -0.33551 -0.28525 -0.23787 -0.21820 -0.17400</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="48">-0.04349 0.03473 0.04786 0.08388 0.11488 0.13776 0.14746 0.15892 0.18537 0.19832 0.21238 0.24874 0.27990 0.31791 0.34071 0.36858 0.41521 0.45241 0.48814 0.50308 0.52308 0.55999 0.60728 0.61010 0.63158 0.66837 0.69418 0.73995 0.78338 0.81708 0.88012 0.88954 0.92776 0.95328 1.00072 1.02535 1.09062 1.11728 1.31846 1.50599 1.58616 1.67213 22.37344 22.59018 31.40582 31.48827 41.45020 41.51886</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="72">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="72">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="72">-18.81795 -18.76637 -14.01456 -14.00639 -10.03996 -9.94040 -1.04195 -0.95483 -0.90781 -0.74528 -0.65093 -0.56440 -0.49277 -0.46386 -0.43961 -0.42212 -0.40569 -0.39696 -0.35755 -0.33551 -0.28525 -0.23787 -0.21820 -0.17400 -0.04349 0.03473 0.04786 0.08388 0.11488 0.13776 0.14746 0.15892 0.18537 0.19832 0.21238 0.24874 0.27990 0.31791 0.34071 0.36858 0.41521 0.45241 0.48814 0.50308 0.52308 0.55999 0.60728 0.61010 0.63158 0.66837 0.69418 0.73995 0.78338 0.81708 0.88012 0.88954 0.92776 0.95328 1.00072 1.02535 1.09062 1.11728 1.31846 1.50599 1.58616 1.67213 22.37344 22.59018 31.40582 31.48827 41.45020 41.51886</array>
                     <matrix cols="72"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="72">0.58053 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.09854 0.08429 -0.00382 -0.00901 -0.01786 -0.00930 -0.00360 -0.00117 0.00579 -0.02240 0.03293 -0.01295 -0.01109 0.03848 0.00024 0.00658 -0.00455 0.00177 0.00086 0.05316 0.00178 0.00051 -0.00713 0.00733 0.01426 0.01599 0.01632 0.02328 -0.00192 -0.03424 0.00354 -0.00645 0.01467 -0.00718 -0.00528 0.00247 -0.00468 0.00127 0.00735 0.00759 -0.00150 0.00199 -0.00040 0.00147 -0.00559 0.01797 -0.00309 -0.01029 0.01768 0.03793 -0.02126 0.01391 -0.00919 -0.02768 -0.00488 0.00505 -0.00165 0.02035 -0.08655 0.11141 -0.00262 -0.00073 -0.00059 0.00015 -1.54507 0.77977 0.45927 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.13097 0.11234 -0.00509 -0.01214 -0.02388 -0.01237 -0.00462 -0.00145 0.00779 -0.03016 0.04427 -0.01747 -0.01497 0.05184 0.00030 0.00875 -0.00618 0.00233 0.00113 0.07127 0.00258 0.00044 -0.00935 0.01002 0.01959 0.02103 0.02259 0.03168 -0.00300 -0.04579 0.00475 -0.00854 0.01910 -0.01152 -0.00841 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-0.01718 -0.03114 0.02290 0.00449 0.00921 -0.01374 0.01733 0.06654 -0.04715 0.05435 0.10684 -0.01751 0.07906 0.08649 0.08838 0.16078 0.20027 -0.05683 0.02765 0.07628 -0.21826 -0.11869 -0.02736 -0.07487 -0.17666 0.44233 0.41130 -1.09184 0.11324 -0.07112 -0.11245 0.05309 0.43755 0.46805 0.06203 0.06764 0.00285 0.00211 0.00203 0.01583 0.00410 -0.00106 -0.00022 0.00006 -0.00013 0.00207 0.00117 0.00111 0.00046 -0.00559 -0.00762 0.02156 -0.02138 0.01053 0.04612 0.08756 -0.07435 0.00227 0.08399 0.12489 0.04879 -0.03425 -0.00065 -0.00059 0.07325 0.03133 -0.00910 0.20085 -0.64071 -0.73063 0.45243 1.59022 -0.03542 -0.44767 -0.63444 0.18209 0.27401 0.04127 0.09681 0.12867 0.08232 0.14483 -0.14036 -0.17023 -0.18253 -0.03517 0.36995 0.34076 0.89518 -0.42982 -0.05128 0.56057 -0.46389 -0.93111 -0.47858 -0.75665 0.52415 -1.28678 -1.14626 1.16918 0.12157 0.32557 -0.00305 -0.01276 -0.23467 0.17592 0.07659 0.19410 -0.06494 -0.02735 -0.07622 0.05851 0.00796 -0.01329 0.00031 -0.00001 0.00007 0.00000 0.00038 0.00010 0.09293 -0.08941 0.00186 0.03983 0.12794 0.18412 0.05777 0.03066 0.00373 -0.05796 0.05301 -0.06489 -0.03369 0.13109 -0.00003 0.00384 -0.00694 0.00805 0.00074 0.19863 0.01966 -0.01182 0.01146 -0.02744 -0.02126 -0.05686 0.00593 -0.09254 -0.04539 -0.03876 0.00327 0.02163 -0.05807 0.04360 -0.12929 -0.07995 -0.04178 -0.12697 -0.02706 -0.04111 0.30266 -0.04988 0.05290 -0.02924 -0.03449 0.39162 -0.17066 -0.26376 0.29526 0.62694 -0.43576 0.12567 -0.00027 -0.89142 -0.18532 0.20215 0.09158 -0.20225 0.43466 -0.43654 -0.01623 0.00177 -0.00189 -0.00333 -0.02592 0.01022 0.00038 -0.00010 -0.00007 0.00006 -0.00055 0.00168 0.00678 0.00762 -0.00315 0.01929 0.05617 0.08797 0.03991 0.01894 -0.00407 -0.02626 0.01967 -0.05269 -0.02627 0.09467 -0.00146 0.02504 -0.03231 0.02005 0.00482 1.37924 0.06105 0.10590 0.14571 -0.29076 -0.53748 -0.33637 -0.05813 -0.80472 -0.26994 -0.02271 0.05254 0.20226 -0.62181 -0.56804 -0.42060 -0.26390 0.05542 0.08688 -0.18833 -0.00208 0.19083 -0.34750 0.10292 -0.14792 0.22192 -0.79222 0.73175 1.13659 -0.81647 -1.02086 0.74479 -0.06517 0.15276 0.17074 -0.49624 0.68939 -0.44077 0.28818 -0.12056 0.36943 0.00378 -0.08368 -0.00646 0.00743 -0.00372 0.00244</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   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">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   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">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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="72">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="72">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   H  1S|2S|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="72">1.13228 0.85945 0.95131 0.86402 1.00327 1.20801 1.26898 0.18646 0.41429 0.50782 1.13250 0.85919 0.97694 0.83762 1.31181 1.07254 1.00982 0.44267 0.20632 0.36920 1.15948 0.83080 0.85597 0.76781 0.83143 1.00161 1.17060 0.06939 0.22282 0.34830 1.15951 0.83086 0.86123 0.79652 0.85304 1.05992 1.10591 0.12982 0.33218 0.38649 1.17423 0.81419 0.74070 0.60955 0.83044 0.88407 0.97140 0.06453 0.10007 0.24764 1.17459 0.81402 0.81253 0.19026 0.88449 0.85615 0.72369 0.11011 0.09204 0.16586 0.50744 0.20984 0.51577 0.27230 0.51565 0.23245 0.51719 0.24589 0.50876 0.20904 0.47670 0.14018</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0688 -1.0571 2.7274</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9259</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.9503 -41.5521 -34.5668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8680 -6.1658 0.6071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0728 -7.5291 -0.5437 -3.8680 -6.1658 0.6071</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.8318 1.6173 -1.1127 -5.0995 11.2015 12.3015 3.0022 0.5051 1.0828 1.5360</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-453.5162 -158.4978 -42.6448 -43.9877 -30.0667 -2.1486 1.4747 1.1165 0.5172 -146.5294 -113.6263 -30.1205 -7.9079 -2.6743 1.5014</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.084044"
                                 y3="-0.81662"
                                 z3="-0.281972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.239754"
                                 y3="1.199513"
                                 z3="0.509559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.377737"
                                 y3="0.344729"
                                 z3="0.021104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.666702"
                                 y3="-0.198897"
                                 z3="0.228341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.304267"
                                 y3="-0.656885"
                                 z3="-0.004276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.042285"
                                 y3="0.031722"
                                 z3="0.103682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.342349"
                                 y3="-1.253071"
                                 z3="-0.932751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.363772"
                                 y3="-1.389872"
                                 z3="0.837696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.13154"
                                 y3="1.184829"
                                 z3="0.563976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.994041"
                                 y3="-0.301045"
                                 z3="1.196493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.363686"
                                 y3="0.131426"
                                 z3="-0.439114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.953911"
                                 y3="-0.346629"
                                 z3="-0.162237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 6 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.03359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H6N2O2/c3-4-1-2(5)6/h4-5H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,6.1/rA:12OO1NNCC3HHHHHH/rB:;;s3;s3;s1s2s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.324680 0.000000 3.663948 2.796516 0.000000 4.817840 4.158730 1.414181 0.000000 2.409701 2.468652 1.468405 2.417636 0.000000 1.397740 1.251984 2.441577 3.718240 1.516258 0.000000 2.549781 3.255530 2.129514 2.803932 1.104062 2.154553 0.000000 2.752104 3.063313 2.168822 2.663310 1.117912 2.129954 1.775854 0.000000 3.880903 2.371964 1.030093 2.093818 2.097427 2.503406 2.967553 2.700644 0.000000 5.314002 4.544070 2.100239 1.027084 2.967044 4.194865 3.531501 2.869249 2.465118 0.000000 5.531840 4.820006 2.049706 1.019998 3.189132 4.440400 3.359909 3.597788 2.664268 1.731727 0.000000 0.995941 2.404204 4.390303 5.636104 3.276727 1.966768 3.504377 3.618735 4.423083 6.101340 6.341706 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">9.2374304 1.8735466 1.5990215</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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1176 NPrTT= 6030 LenC2= 1145 LenP2D= 4421.</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= 72 RedAO= T EigKep= 5.36D-03 NBF= 72</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72</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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12.</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">-339.138510172553</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.188237266766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049727094213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.227616080535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039378813768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.930967400374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.296648680160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.277334382302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.346366981928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.299309528655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021975146353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303847560800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004538032144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303936840964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089280165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303940639008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003798044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303936440661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004198347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303936386117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303936475433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303936480156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303936484013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303936484069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303936484074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.303936484073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-339.303936484</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">3.383187700439e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.281209515955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.611550402591e+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=4383890.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       34990 IEndB=       34990 NGot=   402653184 MDV=   399163689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   399163689 LenY=   399158064</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=   2628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.70699979e-02 -4.15897020e-01 1.07304121e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">8 8 7 7 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010080285 -0.030315174 0.000800194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010938862 0.040156317 0.003664103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001029343 0.004999532 -0.008562459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014034613 -0.003169181 -0.001793073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006539184 0.004147325 -0.004235624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017233846 -0.006252935 -0.004362266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004332280 -0.004581840 -0.001337541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001764111 -0.015281719 0.007437057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011316933 0.014379984 0.006501791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006556933 -0.016609123 0.014452100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006608517 0.005939122 -0.012273619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009156156 0.006587690 -0.000290664</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040156317</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011907946</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">-339.319054517278</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319119859592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065342314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319117382551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002477041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319120690660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003308109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319145938455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025247795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319145884361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319145981941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319145990253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319145995434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319145995605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319145995619</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">-339.319145995617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-339.319145996</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.378603018016e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.272849026226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.573652294972e+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=4383890.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       34990 IEndB=       34990 NGot=   402653184 MDV=   399163689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   399163689 LenY=   399158064</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=   2628 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="72">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="72">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="72">-18.818434 -18.775979 -14.009289 -13.999898 -10.045473 -9.940327 -1.025062 -0.945575 -0.879217 -0.731482 -0.640418 -0.549741 -0.486694 -0.455757 -0.431778 -0.428064 -0.406102 -0.390364 -0.352666 -0.339691 -0.283838 -0.245411 -0.189333 -0.179109 -0.056403 0.031754 0.066451 0.082989 0.115437 0.139068 0.145626 0.156939 0.187379 0.203456 0.207939 0.239687 0.281980 0.318789 0.338483 0.358325 0.404032 0.455044 0.479177 0.495599 0.533791 0.555781 0.571889 0.587733 0.634950 0.663134 0.692462 0.762071 0.783946 0.810410 0.841114 0.889333 0.914210 0.950109 0.996800 1.029737 1.082576 1.121335 1.258823 1.413110 1.560879 1.666637 22.351639 22.582585 31.397020 31.473064 41.442875 41.510256</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="72">29.116120 29.117408 22.051178 22.051531 15.958106 15.956992 2.510694 2.842110 1.952269 1.779384 1.848696 1.877238 1.438348 1.286567 1.415295 2.244405 1.764991 1.686453 1.523289 2.249185 2.400437 2.383718 1.752737 1.723000 2.293676 1.608759 1.369201 1.789240 1.283434 2.555979 1.351830 1.619216 1.085249 1.885153 1.813716 1.571338 1.308310 1.282299 2.228123 2.050421 2.251020 2.199936 3.322750 2.346342 2.083880 2.164006 1.904286 2.698587 2.414339 2.380017 2.222946 2.793612 2.638898 2.697138 2.783186 3.089881 3.028098 2.853830 2.708633 2.741258 2.735952 3.138033 3.135362 3.441352 4.826080 5.143800 57.406587 57.387151 80.093214 80.052452 105.854976 105.843532</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.378603018016D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT284.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T17:39:24.000+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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.395900 -0.218633 -0.258210 -0.515488 -0.436830 0.176266 0.282715 0.211927 0.251903 0.236925 0.282203 0.383122</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="19">-9.94033 -1.02506 -0.94558 -0.87922 -0.73148 -0.64042 -0.54974 -0.48669 -0.45576 -0.43178 -0.42806 -0.40610 -0.39036 -0.35267 -0.33969 -0.28384 -0.24541 -0.18933 -0.17911</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="48">-0.05640 0.03175 0.06645 0.08299 0.11544 0.13907 0.14563 0.15694 0.18738 0.20346 0.20794 0.23969 0.28198 0.31879 0.33848 0.35832 0.40403 0.45504 0.47918 0.49560 0.53379 0.55578 0.57189 0.58773 0.63495 0.66313 0.69246 0.76207 0.78395 0.81041 0.84111 0.88933 0.91421 0.95011 0.99680 1.02974 1.08258 1.12133 1.25882 1.41311 1.56088 1.66664 22.35164 22.58259 31.39702 31.47306 41.44288 41.51026</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="72">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="72">-18.81843 -18.77598 -14.00929 -13.99990 -10.04547 -9.94033 -1.02506 -0.94558 -0.87922 -0.73148 -0.64042 -0.54974 -0.48669 -0.45576 -0.43178 -0.42806 -0.40610 -0.39036 -0.35267 -0.33969 -0.28384 -0.24541 -0.18933 -0.17911 -0.05640 0.03175 0.06645 0.08299 0.11544 0.13907 0.14563 0.15694 0.18738 0.20346 0.20794 0.23969 0.28198 0.31879 0.33848 0.35832 0.40403 0.45504 0.47918 0.49560 0.53379 0.55578 0.57189 0.58773 0.63495 0.66313 0.69246 0.76207 0.78395 0.81041 0.84111 0.88933 0.91421 0.95011 0.99680 1.02974 1.08258 1.12133 1.25882 1.41311 1.56088 1.66664 22.35164 22.58259 31.39702 31.47306 41.44288 41.51026</array>
                        <matrix cols="72"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="72">0.58054 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.09616 0.08758 -0.00069 0.01024 -0.01740 -0.00927 -0.00281 0.00034 -0.00604 -0.02772 -0.01310 -0.03022 -0.00658 0.03935 0.00037 0.00437 -0.00586 0.00123 0.00061 0.05341 0.00212 0.00098 -0.00867 0.03010 -0.00988 0.00220 0.00019 -0.01397 -0.00707 -0.02881 0.00661 -0.00264 0.01343 0.00642 -0.00722 -0.00461 0.00103 0.00910 -0.00057 0.00765 0.00336 0.00387 0.00283 0.00312 -0.00466 0.02076 0.00118 -0.00119 0.00355 0.03547 -0.03248 0.00843 -0.02653 -0.01601 0.00322 0.00152 0.00276 -0.00667 0.07769 0.11947 -0.00121 -0.00116 -0.00054 -0.00021 -1.51096 0.84392 0.45928 0.00004 0.00000 0.00000 -0.00001 0.00002 -0.12774 0.11662 -0.00090 0.01377 -0.02327 -0.01235 -0.00359 0.00037 -0.00810 -0.03726 -0.01754 -0.04065 -0.00890 0.05298 0.00048 0.00566 -0.00790 0.00168 0.00084 0.07155 0.00289 0.00156 -0.01140 0.04082 -0.01340 0.00334 -0.00022 -0.01921 -0.00896 -0.03864 0.00921 -0.00328 0.01830 0.00683 -0.01100 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-0.03327 -0.01293 0.01103 0.01296 0.08548 -0.04008 0.05529 0.04455 0.06550 0.02014 0.06867 -0.21288 0.09169 -0.19493 -0.08919 -0.07551 -0.17434 -0.10393 0.03311 -0.06620 -0.02700 0.13337 0.32488 0.38341 -1.08355 -0.28100 0.40601 -0.12410 0.06674 0.43194 -0.25332 0.02605 0.05139 0.00850 0.00022 0.00673 0.00986 0.00318 -0.00184 -0.00016 0.00009 0.00039 0.00170 0.00034 0.00057 -0.00052 -0.00380 -0.00267 -0.02346 -0.02608 0.01722 0.01059 -0.11305 0.02839 0.02326 -0.10005 0.01028 0.05632 -0.01698 0.00596 -0.00415 0.01273 0.11526 -0.03289 0.16108 -0.87257 0.25124 -0.35475 0.14330 1.71164 0.60786 0.08277 -0.37712 0.29555 0.08986 0.11551 0.08242 0.04521 0.20985 -0.05234 0.25877 -0.06807 0.40344 -0.11300 0.37921 -1.03853 -0.13307 -0.16622 -0.54246 -0.52856 -0.30618 -0.32907 -0.45874 -0.88658 -0.64020 -0.61416 1.56735 0.49750 -0.20648 -0.40334 0.21687 -0.09117 0.03238 -0.00356 0.12582 -0.02181 -0.01662 -0.08828 0.02533 0.00386 -0.01372 0.00032 0.00000 0.00006 0.00000 0.00038 0.00009 0.09118 -0.09181 -0.00208 -0.04206 0.11509 0.18080 0.05551 -0.02514 0.01087 -0.07982 0.01649 -0.08550 -0.02506 0.13425 0.00049 -0.00071 -0.01670 0.00405 0.00133 0.19874 0.02494 0.02191 0.03118 -0.07350 0.02008 -0.00881 -0.06129 0.05871 0.02237 -0.04722 0.00429 0.03532 -0.07162 0.00756 -0.09608 0.06819 -0.10094 0.02581 0.03175 -0.13823 -0.18625 -0.06669 0.10358 0.26385 -0.21230 0.37353 -0.10576 -0.20371 0.00921 0.58785 -0.58641 0.12488 -0.82691 -0.12556 0.22308 0.24932 0.02377 0.09973 -0.43403 -0.47147 -0.01677 0.00243 -0.00153 -0.00258 -0.02640 0.01155 0.00041 -0.00006 0.00000 0.00018 -0.00042 0.00168 0.00866 0.00408 -0.00429 -0.01990 0.05154 0.09095 0.03918 -0.01819 0.01224 -0.03696 0.02141 -0.05624 -0.02657 0.09404 -0.00341 0.02072 -0.04913 0.01518 0.00139 1.32518 0.17355 -0.08732 0.24266 -0.69505 0.24245 -0.31956 -0.39256 0.40572 0.06797 -0.11127 0.10712 0.25177 -0.30514 -0.77393 -0.42661 0.32572 0.08126 0.01106 -0.01265 -0.13974 -0.24443 0.28804 0.04577 0.08421 0.28041 -1.30228 0.29669 0.71984 0.22769 -1.01176 1.03762 -0.03864 0.09486 0.27406 -0.22764 0.74419 -0.33141 -0.46459 0.15801 0.36553 -0.00021 -0.08224 -0.01094 0.00679 -0.00702 0.00239</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   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">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   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">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   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="72">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="72">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   H  1S|2S|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="72">1.13238 0.85936 0.95608 0.88475 0.99414 1.19499 1.25440 0.20424 0.42819 0.49933 1.13255 0.85916 0.97778 0.85235 1.29621 1.05086 1.02586 0.45136 0.23509 0.36809 1.15928 0.83121 0.82924 0.73003 0.82947 0.95507 1.25841 0.07117 0.18678 0.47156 1.15922 0.83141 0.82755 0.73536 0.86114 1.23254 0.98619 0.15342 0.56580 0.22702 1.17431 0.81423 0.74092 0.60965 0.80896 0.88086 0.96219 0.04246 0.09900 0.23467 1.17471 0.81402 0.81599 0.22707 0.87315 0.82699 0.71597 0.10827 0.08990 0.16214 0.50801 0.22974 0.50429 0.26781 0.49572 0.21340 0.50008 0.23022 0.49965 0.19591 0.47249 0.14821</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.407851 -0.249313 -0.322216 -0.579642 -0.367241 0.191783 0.262256 0.227900 0.290879 0.269709 0.304442 0.379294</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.73276823e-01 -2.55431194e-01 4.05445089e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4404 -0.6492 1.0305</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2952</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-24.9408 -40.9445 -34.6468</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1070 -3.1380 -1.3264</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5699 -7.4338 -1.1361 -3.1070 -3.1380 -1.3264</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.4526 5.0759 -8.9900 -2.3657 7.9910 -0.6736 -2.8111 -0.2171 -3.7215 -2.9907</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-444.3882 -149.1363 -55.7497 -24.4317 2.0371 -6.2189 -15.1257 7.5985 -14.5242 -158.9687 -106.5759 -32.9930 -13.3136 1.8153 1.6989</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">-339.319146</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.049E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.994E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3715195,-5.5268656,-0.8446538,-2.3099451,-2.3330543,-0.9861346</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H6N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1732768 -0.2554312 0.4054451</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="2.0840437"
                        y3="-0.8166203"
                        z3="-0.28197227">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000139249 -0.000131649 -0.000059540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000008322 -0.000137041 -0.000056225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000032482 -0.000075692 0.000137635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000183715 -0.000061352 -0.000118474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000081671 0.000062694 -0.000026728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000141686 0.000282013 0.000110721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026120 -0.000003341 -0.000004680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009383 -0.000009555 0.000003701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003897 0.000000210 -0.000070270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000066260 0.000021186 0.000077262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000097437 0.000047724 0.000002890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002653 0.000004803 0.000003706</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.23975436"
                        y3="1.19951279"
                        z3="0.5095587"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.37773671"
                        y3="0.34472937"
                        z3="0.02110352"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.66670199"
                        y3="-0.19889722"
                        z3="0.22834089"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.30426726"
                        y3="-0.6568853"
                        z3="-0.00427593"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04228489"
                        y3="0.0317222"
                        z3="0.10368221"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.34234882"
                        y3="-1.25307056"
                        z3="-0.93275097"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.36377232"
                        y3="-1.38987214"
                        z3="0.83769622"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.13153986"
                        y3="1.18482906"
                        z3="0.56397598"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.99404067"
                        y3="-0.30104459"
                        z3="1.19649261"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.36368648"
                        y3="0.13142581"
                        z3="-0.43911382"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.95391116"
                        y3="-0.34662912"
                        z3="-0.16223715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.03359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H6N2O2/c3-4-1-2(5)6/h4-5H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,6.1/rA:12OO1NNCC3HHHHHH/rB:;;s3;s3;s1s2s5;s5;s5;s3;s4;s4;s1;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000084227</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2H6N2O2)]</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">#pfreq=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="2.08404"
                        y3="-0.81662"
                        z3="-0.28197"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.23975"
                        y3="1.19951"
                        z3="0.50956"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.37774"
                        y3="0.34473"
                        z3="0.0211"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.6667"
                        y3="-0.1989"
                        z3="0.22834"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.30427"
                        y3="-0.65689"
                        z3="-0.00428"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04229"
                        y3="0.03172"
                        z3="0.10368"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.34235"
                        y3="-1.25307"
                        z3="-0.93275"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.36377"
                        y3="-1.38987"
                        z3="0.8377"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.13154"
                        y3="1.18483"
                        z3="0.56398"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.99404"
                        y3="-0.30105"
                        z3="1.19649"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.36369"
                        y3="0.13143"
                        z3="-0.43911"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.95391"
                        y3="-0.34663"
                        z3="-0.16224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
               </bondArray>
               <formula concise="C 2 H 6 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.03359999999999</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/C2H6N2O2/c3-4-1-2(5)6/h4-5H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,6.1/rA:12OO1NNCC3HHHHHH/rB:;;s3;s3;s1s2s5;s5;s5;s3;s4;s4;s1;/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-9691.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=000084227-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000084227</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">16 16 14 14 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">0 0 2 2 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.000278 0.000090 0.010880 0.004679</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">-8.124449e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">238.3043534273</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">24</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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="2.084044"
                                 y3="-0.81662"
                                 z3="-0.281972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.239754"
                                 y3="1.199513"
                                 z3="0.509559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.377737"
                                 y3="0.344729"
                                 z3="0.021104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.666702"
                                 y3="-0.198897"
                                 z3="0.228341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.304267"
                                 y3="-0.656885"
                                 z3="-0.004276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.042285"
                                 y3="0.031722"
                                 z3="0.103682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.342349"
                                 y3="-1.253071"
                                 z3="-0.932751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.363772"
                                 y3="-1.389872"
                                 z3="0.837696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.13154"
                                 y3="1.184829"
                                 z3="0.563976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.994041"
                                 y3="-0.301045"
                                 z3="1.196493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.363686"
                                 y3="0.131426"
                                 z3="-0.439114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.953911"
                                 y3="-0.346629"
                                 z3="-0.162237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 6 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.03359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H6N2O2/c3-4-1-2(5)6/h4-5H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,6.1/rA:12OO1NNCC3HHHHHH/rB:;;s3;s3;s1s2s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.324680 0.000000 3.663948 2.796516 0.000000 4.817841 4.158730 1.414181 0.000000 2.409701 2.468652 1.468405 2.417636 0.000000 1.397739 1.251985 2.441577 3.718240 1.516258 0.000000 2.549782 3.255530 2.129515 2.803932 1.104062 2.154553 0.000000 2.752104 3.063313 2.168822 2.663310 1.117912 2.129954 1.775854 0.000000 3.880903 2.371964 1.030093 2.093817 2.097427 2.503406 2.967553 2.700644 0.000000 5.314003 4.544070 2.100239 1.027085 2.967044 4.194866 3.531502 2.869250 2.465119 0.000000 5.531839 4.820005 2.049705 1.019998 3.189132 4.440400 3.359909 3.597788 2.664268 1.731727 0.000000 0.995940 2.404204 4.390303 5.636104 3.276726 1.966768 3.504377 3.618735 4.423082 6.101341 6.341706 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2H6N2O2</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="2.160665"
                                 y3="-0.812392"
                                 z3="-0.050867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.259693"
                                 y3="1.327608"
                                 z3="0.062227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.323546"
                                 y3="0.303278"
                                 z3="-0.251034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.614726"
                                 y3="-0.18365"
                                 z3="0.05826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.239386"
                                 y3="-0.633757"
                                 z3="0.069553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.093412"
                                 y3="0.08746"
                                 z3="0.019221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-0.228764"
                                 y3="-1.482014"
                                 z3="-0.637059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.329338"
                                 y3="-1.081219"
                                 z3="1.09005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.111326"
                                 y3="1.273274"
                                 z3="0.023124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.98471"
                                 y3="0.001908"
                                 z3="0.998251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.284078"
                                 y3="-0.085804"
                                 z3="-0.705147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.019101"
                                 y3="-0.307488"
                                 z3="-0.043324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                        </bondArray>
                        <formula concise="C 2 H 6 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">84.03359999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2H6N2O2/c3-4-1-2(5)6/h4-5H,1,3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,6.1/rA:12OO1NNCC3HHHHHH/rB:;;s3;s3;s1s2s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">9.2374318 1.8735465 1.5990215</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= 1176 NPrTT= 6030 LenC2= 1145 LenP2D= 4421.</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= 72 RedAO= T EigKep= 5.36D-03 NBF= 72</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72</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= 72 72 72 72 72 MxSgAt= 12 MxSgA2= 12.</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">-339.158449259835</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.205680531330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047231271495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.237638043406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031957512076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-338.934216381388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.303421662019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.293906167603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.359689786216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.313759893897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019853726293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319012816343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005252922446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319153268841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140452498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319158276501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005007659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319153516918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004759583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319153393012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319153549855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319153557931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319153559774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319153559864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-339.319153559869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-339.319153560</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.378602462714e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.272848894555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.573651412961e+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=4384154.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       35254 IEndB=       35254 NGot=  4160749568 MDV=  4157259809</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4157259809 LenY=  4157254184</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=   2628 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</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= 4160749372 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=4354181.</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= 2628 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 2.95D-15 2.56D-09 XBig12= 6.31D+01 5.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 2.95D-15 2.56D-09 XBig12= 4.27D+01 1.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 2.95D-15 2.56D-09 XBig12= 9.00D-02 5.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 2.95D-15 2.56D-09 XBig12= 2.50D-05 7.07D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 4 Test12= 2.95D-15 2.56D-09 XBig12= 1.94D-09 5.71D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 2.95D-15 2.56D-09 XBig12= 1.33D-13 6.82D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 167 with 39 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 43.05 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">57.729 0.224 42.168 -1.107 -0.058 29.259</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">77.711 -1.205 86.388 -1.914 0.288 43.427</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">PT92.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-14T20:38:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="24">-18.81844 -18.77598 -14.00929 -13.99990 -10.04548 -9.94033 -1.02506 -0.94558 -0.87922 -0.73148 -0.64042 -0.54974 -0.48670 -0.45576 -0.43178 -0.42807 -0.40610 -0.39037 -0.35267 -0.33969 -0.28384 -0.24541 -0.18933 -0.17911</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="48">-0.05640 0.03175 0.06644 0.08298 0.11544 0.13906 0.14562 0.15694 0.18737 0.20345 0.20794 0.23968 0.28196 0.31875 0.33847 0.35832 0.40402 0.45504 0.47917 0.49559 0.53379 0.55577 0.57188 0.58773 0.63495 0.66313 0.69247 0.76206 0.78395 0.81042 0.84111 0.88933 0.91421 0.95011 0.99680 1.02974 1.08258 1.12133 1.25883 1.41311 1.56087 1.66664 22.35163 22.58258 31.39702 31.47306 41.44287 41.51025</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O N N C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">-0.407841 -0.249280 -0.322198 -0.579650 -0.367272 0.191723 0.262274 0.227902 0.290883 0.269708 0.304448 0.379302</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="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">O O N N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">-0.028538 -0.249280 -0.031315 -0.005494 0.122903 0.191723</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.88824725e-01 -1.25936858e-01 4.56235329e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.77286236e+01 2.24285716e-01 4.21675895e+01 -1.10735424e+00 -5.81768663e-02 2.92592684e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.4250 -4.7453 -0.0003 0.0011 0.0011 10.8419 68.4122 98.9870 187.8494</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">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="30">68.3176 98.9621 187.8493 321.4203 397.6735 421.3506 450.2777 501.2178 594.7572 639.0130 665.6821 880.3649 988.4948 1035.7378 1121.0381 1163.7043 1194.2744 1245.3383 1261.4862 1356.3221 1460.8011 1481.0620 1654.5662 1662.2968 2886.9053 3042.7583 3414.4906 3419.7246 3511.5438 3592.5149</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">2.9765 2.6400 5.0173 1.6127 3.4727 1.7446 1.7327 1.8917 4.1012 1.4651 1.3118 3.9504 1.9237 2.6948 2.7675 1.1293 2.1030 1.7634 1.5609 1.9306 1.1003 1.1493 1.3365 3.3386 1.0717 1.0864 1.0743 1.0480 1.0639 1.0975</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">3.0858 6.7995 6.8388 61.6247 31.9749 92.1955 138.4849 16.0978 28.5613 153.8024 128.1080 5.9868 3.9893 234.6685 49.0352 9.1024 2.9736 0.3168 9.5696 47.4023 31.5327 9.2708 75.7747 154.7829 60.8034 20.9388 1.0372 15.4772 20.8882 2.7071</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">8 8 7 7 6 6 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="12">8 8 7 7 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="12">15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">90.04293</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">195.37262 963.27539 1128.65353</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99997 -0.00593 -0.00406 0.00592 0.99998 -0.00293 0.00408 0.0029 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.44333 0.08992 0.07674</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">9.23743 1.87355 1.59902</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">243559.4</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="30">98.29 142.38 270.27 462.45 572.16 606.23 647.85 721.14 855.72 919.40 957.77 1266.65 1422.22 1490.19 1612.92 1674.31 1718.29 1791.76 1815.00 1951.44 2101.76 2130.92 2380.55 2391.67 4153.61 4377.85 4912.68 4920.21 5052.32 5168.82</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.092767</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.099865</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.100809</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.061565</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-339.226387</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-339.219289</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-339.218344</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-339.257588</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">62.666</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">82.596</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.405</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">26.854</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">60.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">18.482</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">16.336</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.201</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.475</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.633</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.249</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.303</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.971</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.424</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.887</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.360</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.795</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.247</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.655</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.043</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.459</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.480852e-28</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-28.317989</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-65.204579</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.224758e+15</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">14.351714</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">33.046044</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.867856e-41</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-41.061552</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-94.547718</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.301956e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.479944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.105113</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                  <array dataType="xsd:double" dictRef="cc:forces" size="36">-0.00013968 0.00012027 0.00005663 -0.00003376 0.00014874 0.00005179 -0.00005921 0.00005031 -0.00013297 -0.00016513 0.00007203 0.00012706 0.00007219 -0.00003907 0.00001187 0.00015911 -0.00027828 -0.00010179 -0.00003648 -0.00000302 0.00001648 0.00002586 -0.00000835 0.00000015 0.00001321 0.00000471 0.00007516 0.00007046 -0.00002217 -0.00007765 0.00010237 -0.00005384 -0.00001305 -0.00000895 0.00000867 -0.00001369</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.084044"
                        y3="-0.81662"
                        z3="-0.281972">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000139682 -0.000120274 -0.000056635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000033756 -0.000148741 -0.000051794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000059208 -0.000050310 0.000132975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000165127 -0.000072026 -0.000127060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000072188 0.000039073 -0.000011867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000159114 0.000278275 0.000101794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000036481 0.000003017 -0.000016481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000025865 0.000008352 -0.000000154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013209 -0.000004705 -0.000075160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000070457 0.000022172 0.000077647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000102374 0.000053840 0.000013047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008953 -0.000008672 0.000013690</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.239754"
                        y3="1.199513"
                        z3="0.509559"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.377737"
                        y3="0.344729"
                        z3="0.021104"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.666702"
                        y3="-0.198897"
                        z3="0.228341"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.304267"
                        y3="-0.656885"
                        z3="-0.004276"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.042285"
                        y3="0.031722"
                        z3="0.103682"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.342349"
                        y3="-1.253071"
                        z3="-0.932751"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.363772"
                        y3="-1.389872"
                        z3="0.837696"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.13154"
                        y3="1.184829"
                        z3="0.563976"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.994041"
                        y3="-0.301045"
                        z3="1.196493"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.363686"
                        y3="0.131426"
                        z3="-0.439114"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.953911"
                        y3="-0.346629"
                        z3="-0.162237"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">84.03359999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2H6N2O2/c3-4-1-2(5)6/h4-5H,1,3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,3,1,2/CRV:2.3,6.1/rA:12OO1NNCC3HHHHHH/rB:;;s3;s3;s1s2s5;s5;s5;s3;s4;s4;s1;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
