<?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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160259</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.7802"
                        y3="-0.5971"
                        z3="-0.6039"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.1404"
                        y3="0.6738"
                        z3="0.1697"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.3452"
                        y3="-1.2973"
                        z3="0.1700"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.0502"
                        y3="-0.0474"
                        z3="0.5022"/>
                  <atom elementType="C" id="a5" x3="2.3473" y3="0.5522" z3="0.0382"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2660"
                        y3="-0.0838"
                        z3="0.0348"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4261"
                        y3="0.7996"
                        z3="-0.3111"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.0704"
                        y3="-0.5947"
                        z3="1.4380"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.3227"
                        y3="1.4892"
                        z3="-0.5024"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.2279"
                        y3="0.3993"
                        z3="0.6483"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.2345"
                        y3="1.3095"
                        z3="-1.2585"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.5923"
                        y3="1.5242"
                        z3="0.4900"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.3269"
                        y3="0.1889"
                        z3="-0.4206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
               </bondArray>
               <formula concise="C 4 H 6 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">96.041</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/C4H6O3/c1-3(5)7-4-2-6-4/h4H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:13OOO1CCC3CHHHHHH/rB:;;s1s2;s1s4;s2s3;s6;s4;s5;s5;s7;s7;s7;/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-32389.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=000160259.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000160259</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 16 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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="13">0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 1 2 2 3 4 4 5 5 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">4 5 4 6 6 5 8 9 10 7 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.4348 1.4335 1.4312 1.3635 1.2236 1.5024 1.0843 1.082 1.0822 1.4986 1.0928 1.0929 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="20">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">4 1 1 2 2 5 1 1 4 4 9 2 2 3 6 6 6 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">6 2 8 5 8 8 9 10 9 10 10 3 7 7 11 12 13 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="20">115.4519 115.9276 117.5481 116.4463 118.0586 116.8657 117.4843 117.4639 118.7024 118.1665 114.994 126.4098 109.5332 124.057 109.8413 109.8379 109.3603 110.6569 108.5488 108.5613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="15">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">6 6 6 4 4 2 2 8 8 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">2 2 2 2 2 4 4 4 4 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="15">4 4 4 6 6 5 5 5 5 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="15">1 5 8 3 7 9 10 9 10 11 12 13 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="15">85.9728 151.8008 -61.3669 0.0031 179.9761 0.8398 147.9373 -146.3945 0.703 60.8585 -61.0709 179.8872 -119.1678 118.9028 -0.1391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">58</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">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1485 NPrTT= 7668 LenC2= 1450 LenP2D= 5501.</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= 82 RedAO= T EigKep= 5.19D-03 NBF= 82</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82</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 10 out of a maximum of 58</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="33">0.00187 0.00712 0.02157 0.02827 0.04110 0.04353 0.04500 0.07326 0.07473 0.13555 0.14517 0.15986 0.16139 0.16358 0.16574 0.18462 0.20861 0.22079 0.24986 0.26633 0.28099 0.32064 0.33786 0.34463 0.34502 0.34722 0.35541 0.35819 0.36347 0.37670 0.41393 0.48812 0.89111</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.24909480D-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">0.00213709 0.00000363 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000350 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="48">2.80012 2.88782 2.72609 2.69392 2.35228 2.80432 2.06942 2.07112 2.07070 2.85067 2.08616 2.08522 2.07710 2.04338 2.01465 2.01672 2.01863 1.98499 2.16949 1.99102 2.00551 2.06210 2.09815 2.04004 2.14429 1.91039 2.22849 1.91470 1.92473 1.91602 1.87145 1.91595 1.92054 1.91014 3.12583 -0.48002 0.06008 -3.08713 -0.06887 2.63357 -2.69124 0.01120 1.08695 -0.97050 -3.08942 -2.06060 2.16513 0.04621</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="48">0.00015 0.00008 0.00011 -0.00009 0.00011 -0.00004 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00001 -0.00004 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00006 -0.00006 -0.00001 0.00006 -0.00006 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00003 0.00004 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="48">0.00036 -0.00010 0.00018 -0.00023 0.00043 -0.00017 0.00005 0.00011 0.00009 -0.00006 0.00008 0.00005 -0.00008 0.00000 0.00013 0.00014 0.00013 -0.00057 0.00052 0.00006 0.00027 0.00037 0.00012 -0.00057 -0.00009 0.00028 -0.00019 -0.00004 -0.00002 -0.00008 -0.00032 0.00017 0.00028 -0.00035 -0.00036 -0.00005 0.00048 0.00075 -0.00010 -0.00044 -0.00010 -0.00044 0.00097 0.00140 0.00110 0.00126 0.00169 0.00139</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="48">0.00015 -0.00003 0.00019 -0.00031 -0.00001 -0.00010 -0.00006 -0.00005 0.00002 -0.00005 0.00003 -0.00004 0.00003 -0.00005 -0.00041 -0.00010 -0.00007 0.00020 0.00015 0.00016 -0.00020 -0.00008 0.00042 -0.00025 0.00003 0.00022 -0.00025 -0.00010 0.00022 0.00007 -0.00003 -0.00025 0.00010 -0.00029 -0.00048 0.00011 0.00007 0.00038 0.00073 0.00088 0.00007 0.00021 0.00363 0.00360 0.00329 0.00396 0.00393 0.00362</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="48">0.00051 -0.00013 0.00036 -0.00054 0.00042 -0.00027 -0.00001 0.00007 0.00011 -0.00011 0.00010 0.00001 -0.00005 -0.00005 -0.00028 0.00004 0.00006 -0.00037 0.00067 0.00021 0.00007 0.00029 0.00054 -0.00083 -0.00006 0.00050 -0.00044 -0.00014 0.00020 -0.00001 -0.00036 -0.00008 0.00038 -0.00064 -0.00083 0.00006 0.00054 0.00112 0.00063 0.00043 -0.00003 -0.00023 0.00459 0.00499 0.00440 0.00521 0.00561 0.00502</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="48">2.80063 2.88769 2.72645 2.69338 2.35271 2.80404 2.06940 2.07119 2.07081 2.85056 2.08626 2.08524 2.07705 2.04333 2.01437 2.01675 2.01869 1.98461 2.17015 1.99123 2.00558 2.06239 2.09869 2.03921 2.14424 1.91089 2.22805 1.91455 1.92494 1.91601 1.87109 1.91587 1.92092 1.90951 3.12500 -0.47996 0.06062 -3.08600 -0.06824 2.63400 -2.69128 0.01096 1.09154 -0.96551 -3.08503 -2.05539 2.17074 0.05123</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">0.000154 0.000045 0.006364 0.002137</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">-5.545738e-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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 1 2 2 3 4 4 5 5 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">4 5 4 6 6 5 8 9 10 7 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.4818 1.5282 1.4426 1.4256 1.2448 1.484 1.0951 1.096 1.0958 1.5085 1.1039 1.1035 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">4 1 1 2 2 5 1 1 4 4 9 2 2 3 6 6 6 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">6 2 8 5 8 8 9 10 9 10 10 3 7 7 11 12 13 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="20">117.0771 115.4312 115.5493 115.6591 113.7313 124.3024 114.0768 114.907 118.1498 120.215 116.8856 122.8589 109.4573 127.6829 109.704 110.2791 109.78 107.2261 109.776 110.0389</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">6 6 6 4 4 2 2 8 8 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">2 2 2 2 2 4 4 4 4 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="14">4 4 4 6 6 5 5 5 5 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="14">1 5 8 3 7 9 10 9 10 11 12 13 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="14">109.4432 179.0969 -27.5032 3.4425 -176.8793 -3.9458 150.8925 -154.1968 0.6414 62.2778 -55.6057 -177.0108 -118.0637 124.0527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.7802"
                                 y3="-0.5971"
                                 z3="-0.6039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.1404"
                                 y3="0.6738"
                                 z3="0.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.3452"
                                 y3="-1.2973"
                                 z3="0.1700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.0502"
                                 y3="-0.0474"
                                 z3="0.5022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.3473" y3="0.5522" z3="0.0382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2660"
                                 y3="-0.0838"
                                 z3="0.0348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.4261"
                                 y3="0.7996"
                                 z3="-0.3111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.0704"
                                 y3="-0.5947"
                                 z3="1.4380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.3227"
                                 y3="1.4892"
                                 z3="-0.5024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.2279"
                                 y3="0.3993"
                                 z3="0.6483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.2345"
                                 y3="1.3095"
                                 z3="-1.2585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.5923"
                                 y3="1.5242"
                                 z3="0.4900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.3269"
                                 y3="0.1889"
                                 z3="-0.4206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.041</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6O3/c1-3(5)7-4-2-6-4/h4H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:13OOO1CCC3CHHHHHH/rB:;;s1s2;s1s4;s2s3;s6;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 2.429475 0.000000 3.295046 2.310147 0.000000 1.434757 1.431158 2.722232 0.000000 1.433452 2.494139 4.131898 1.502426 0.000000 3.154481 1.363500 1.223574 2.363170 3.668848 0.000000 4.441786 2.339106 2.407653 3.669268 4.792553 1.498624 0.000000 2.161753 2.164189 2.817196 1.084282 2.214790 2.772860 4.150775 0.000000 2.158068 2.680197 4.655126 2.233745 1.082046 3.954956 4.802421 3.110634 0.000000 2.157928 3.413188 4.901068 2.227838 1.082154 4.561239 5.748774 2.503292 1.825207 0.000000 4.492376 2.613259 3.102720 3.966169 4.821600 2.133519 1.092829 4.671130 4.622992 5.856805 0.000000 4.981494 2.614878 3.101374 3.967100 5.054558 2.133528 1.092899 4.336336 5.014310 5.930024 1.797601 0.000000 5.170480 3.276792 2.546514 4.479554 5.704299 2.128160 1.093794 4.837837 5.797883 6.644714 1.775150 1.775347 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">6.8362333 1.6573563 1.4545782</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="22">-9.96247 -9.90611 -1.06146 -1.01922 -0.95831 -0.70932 -0.63782 -0.60369 -0.54347 -0.47304 -0.44498 -0.43960 -0.42648 -0.40496 -0.39226 -0.36437 -0.34770 -0.34155 -0.29081 -0.27923 -0.24292 -0.23507</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="55">-0.04814 0.03588 0.05571 0.06997 0.09209 0.10798 0.12427 0.13622 0.16125 0.17660 0.18355 0.19398 0.22959 0.24286 0.24679 0.26514 0.28461 0.28785 0.31024 0.33252 0.34689 0.36915 0.38630 0.41381 0.44197 0.51308 0.57008 0.62165 0.63726 0.68184 0.68841 0.78381 0.79700 0.83225 0.85831 0.86639 0.88699 0.91568 0.99795 1.05682 1.07992 1.08900 1.13028 1.19166 1.28672 1.57768 1.62430 1.67100 22.36333 22.37614 22.53941 22.61369 41.45528 41.48682 41.51312</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="82">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="82">-18.82807 -18.79772 -18.76850 -10.03899 -10.02101 -9.96247 -9.90611 -1.06146 -1.01922 -0.95831 -0.70932 -0.63782 -0.60369 -0.54347 -0.47304 -0.44498 -0.43960 -0.42648 -0.40496 -0.39226 -0.36437 -0.34770 -0.34155 -0.29081 -0.27923 -0.24292 -0.23507 -0.04814 0.03588 0.05571 0.06997 0.09209 0.10798 0.12427 0.13622 0.16125 0.17660 0.18355 0.19398 0.22959 0.24286 0.24679 0.26514 0.28461 0.28785 0.31024 0.33252 0.34689 0.36915 0.38630 0.41381 0.44197 0.51308 0.57008 0.62165 0.63726 0.68184 0.68841 0.78381 0.79700 0.83225 0.85831 0.86639 0.88699 0.91568 0.99795 1.05682 1.07992 1.08900 1.13028 1.19166 1.28672 1.57768 1.62430 1.67100 22.36333 22.37614 22.53941 22.61369 41.45528 41.48682 41.51312</array>
                     <matrix cols="82"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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-0.01713 -0.00244 -0.05918 0.23148 -0.05569 -0.01492 -0.27318 -0.69736 -0.63226 -0.68790 -0.95142 -0.42543 1.11976 1.43128 0.21617 0.16939 0.35961 0.50539 -0.10556 0.21121 0.25271 0.03040 0.18203 0.14316 0.47682 -0.05822 0.00661 0.12544 -0.33644 0.44521 -0.20155 -0.42489 -0.05810 0.04365 0.26509 -0.40697 0.36444 0.14606 -0.77312 0.70211 -0.62063 0.59211 0.72631 -2.20938 -0.67663 0.25921 -0.19669 0.25425 0.03725 -0.07129 0.13987 -0.11604 -0.02133 0.00398 -0.13237 0.00071 0.00619 -0.00968 0.00004 0.00000 0.00002 -0.00033 -0.00010 -0.00010 -0.00033 0.00303 -0.00301 -0.00012 0.08812 -0.06611 -0.04598 0.02573 0.07079 0.00980 0.08823 0.13709 -0.00050 -0.08975 0.12501 0.15668 0.06775 0.00636 0.01759 -0.00979 -0.04677 -0.09474 0.00915 0.00822 0.02045 -0.04244 -0.02954 -0.03145 -0.06210 -0.03608 -0.10632 -0.05204 -0.03791 -0.05021 -0.03025 0.03513 -0.04753 -0.01005 -0.00183 0.00244 -0.02924 -0.01633 0.02234 -0.00815 0.02701 -0.00315 0.00469 0.14885 -0.16580 0.02422 -0.13903 0.09046 0.13384 0.01442 -0.05917 -0.10620 0.27333 -0.03884 -0.00997 0.13525 1.10412 -0.20803 0.54999 -0.23217 0.23328 -0.67742 0.00751 -0.01562 -0.06033 0.02152 0.00431 0.00146 0.00948 0.00097 -0.00231 -0.00005 0.00009 0.00005 0.00004 0.00125 0.00043 0.00050 0.00382 -0.01212 0.00233 -0.00690 0.00495 -0.01621 -0.01498 0.01453 0.04699 -0.00411 0.05064 0.07371 0.01570 -0.05554 0.08285 0.11250 0.04554 0.03011 0.03314 0.00233 -0.05474 -0.22184 0.02806 0.10681 -0.19332 -0.76021 -0.79131 -0.36723 -0.86115 -0.37509 -1.52787 -1.02329 -0.43561 -0.28207 0.05989 0.54361 -0.25517 -0.08906 -0.03491 0.22280 -0.15617 0.16533 0.24092 -0.34033 0.10974 -0.44383 -0.36938 0.59509 -0.17339 -0.36745 0.16121 0.03654 0.12910 -0.20337 0.35442 0.18751 -0.80206 0.66310 -0.57437 0.39696 -2.07206 0.36785 -1.32355 0.25075 -0.23772 0.31351 0.03233 -0.07606 0.08791 -0.11760 -0.01648 -0.01516 -0.13019 -0.00289 -0.00224 -0.00841 0.00002 0.00001 -0.00006 -0.00018 -0.00010 -0.00009 -0.00028 0.00212 -0.00353 0.00576 0.07906 -0.07405 -0.05597 0.04327 0.04944 0.03365 -0.00540 0.00646 -0.09870 -0.01573 -0.25388 -0.02207 0.06902 0.00969 -0.02085 0.01590 0.02438 -0.00080 -0.01161 0.01809 -0.05994 0.02433 0.00810 0.04998 -0.04090 0.14265 0.02837 -0.03925 0.05128 -0.00662 -0.00141 0.01416 0.09529 -0.00238 -0.01737 0.02831 -0.03083 0.03747 0.03312 -0.02979 0.00896 0.03275 -0.04400 0.15179 -0.08645 -0.04716 0.00986 -0.01552 -0.03196 -0.09121 0.01641 -0.17137 -0.07123 -0.24657 0.30663 -0.27295 0.27084 -0.03288 -1.24493 -0.04611 0.16517 -0.59540 -0.03923 0.04554 0.01034 0.01429 0.00540 0.00110 0.01059 -0.00163 0.00161 0.00324 -0.00025 -0.00008 0.00047 0.00032 0.00000 0.00028 0.00356 -0.00485 0.00927 -0.01347 0.00314 -0.01309 -0.01266 0.01593 0.02628 0.00778 0.03184 -0.01750 -0.02450 -0.01477 -0.18903 -0.01606 0.06264 -0.01063 -0.00333 0.02876 -0.00486 0.00531 -0.04033 0.24098 -0.57614 -0.18768 -0.27441 0.22783 -0.57754 1.84721 0.30643 -0.46643 0.78923 0.02967 -0.33916 -0.79648 0.50335 -0.19236 -0.05095 -0.13808 0.03531 -0.16401 0.63352 -0.41402 0.18953 -0.05381 0.04039 0.61317 -0.36963 0.26414 0.06767 0.40196 0.43752 -0.47249 0.62497 0.58889 -0.70360 0.83393 -0.90546 0.48860 -0.07544 0.50069 2.12799 -0.17944 -0.02808 0.52617 0.11968 -0.25455 0.09722 -0.07172 -0.00554 -0.01722 -0.13538 0.01143 -0.00323 -0.03744</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   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">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   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>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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="82">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="82">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="82">1.13264 0.85898 0.97793 0.93204 1.09075 1.13247 1.13331 0.29489 0.33117 0.33741 1.13235 0.85929 0.95486 0.86359 1.00082 1.19664 1.25431 0.12057 0.38629 0.45024 1.13251 0.85918 0.97810 0.84241 1.30723 1.06965 1.01477 0.43489 0.20383 0.36715 1.17436 0.81424 0.77892 0.44724 0.78246 0.88789 0.87842 -0.01228 0.09948 0.12447 1.17428 0.81425 0.76662 0.58400 0.91426 0.84601 0.88181 0.11832 0.11301 0.14102 1.17459 0.81406 0.81507 0.18896 0.85130 0.87992 0.73604 0.06399 0.06276 0.14155 1.17413 0.81430 0.72893 0.70373 0.89773 0.92969 0.93853 0.16985 0.19636 0.20610 0.51478 0.22395 0.51720 0.24549 0.52007 0.25687 0.50718 0.24185 0.50753 0.24695 0.50772 0.24378</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4590 3.1751 1.3812</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4928</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-34.0597 -45.4300 -39.3411</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0545 4.0882 -1.7884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5506 -5.8197 0.2692 -1.0545 4.0882 -1.7884</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.6320 -0.1593 1.8649 5.3328 12.8391 4.4330 -0.0444 -1.7785 -1.1237 -4.0538</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-721.1634 -182.5101 -75.2512 14.1933 8.3842 2.8643 3.9678 -5.0713 0.8395 -165.7695 -141.4314 -40.1231 -1.5319 -3.4230 -0.3185</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="1.975669"
                                 y3="-0.460211"
                                 z3="-0.812775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.097271"
                                 y3="0.608306"
                                 z3="0.00802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.405314"
                                 y3="-1.257063"
                                 z3="0.570792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.1064"
                                 y3="-0.115705"
                                 z3="0.336703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.374417"
                                 y3="0.637578"
                                 z3="0.1727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.331751"
                                 y3="-0.093098"
                                 z3="0.135773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.46322"
                                 y3="0.793787"
                                 z3="-0.321187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.953724"
                                 y3="-0.914931"
                                 z3="1.069606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.323998"
                                 y3="1.65075"
                                 z3="-0.242195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.241075"
                                 y3="0.40172"
                                 z3="0.80038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.332467"
                                 y3="1.04378"
                                 z3="-1.388476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.455309"
                                 y3="1.743683"
                                 z3="0.240281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.422651"
                                 y3="0.277804"
                                 z3="-0.174922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.041</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6O3/c1-3(5)7-4-2-6-4/h4H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:13OOO1CCC3CHHHHHH/rB:;;s1s2;s1s4;s2s3;s6;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 2.472350 0.000000 3.739021 2.346761 0.000000 1.481760 1.442584 2.768791 0.000000 1.528170 2.477342 4.246706 1.483982 0.000000 3.460281 1.425563 1.244776 2.446521 3.777689 0.000000 4.638740 2.395933 2.474021 3.741949 4.865292 1.508510 0.000000 2.189634 2.133497 2.435350 1.095089 2.287596 2.602086 4.065653 0.000000 2.214284 2.647988 4.798343 2.222168 1.095992 4.067969 4.863958 3.190798 0.000000 2.224061 3.437306 4.938948 2.244898 1.095768 4.647288 5.826716 2.652928 1.867638 0.000000 4.599288 2.671318 3.161047 4.018264 4.975644 2.148781 1.103947 4.547281 4.833739 6.022267 0.000000 5.059609 2.627426 3.196279 4.019003 4.955229 2.155706 1.103453 4.401990 4.804497 5.879062 1.777021 0.000000 5.485743 3.346767 2.642263 4.574812 5.818615 2.146150 1.099154 4.703629 5.908763 6.735861 1.802203 1.804700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">6.5463000 1.5260422 1.3673669</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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13.</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1485 NPrTT= 7668 LenC2= 1446 LenP2D= 5460.</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= 82 RedAO= T EigKep= 4.91D-03 NBF= 82</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82</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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13.</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">-381.009912790319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.933894894453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.076017895866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.122017542996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188122648543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.143494735579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021477192583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.174749720011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031254984432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.176960698157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002210978146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177072061689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111363532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177088190718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016129029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177089245644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001054927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177101098025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011852381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177101106279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177101139466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177101143707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177101149304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177101149411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177101149412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.177101149415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-381.177101149</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">3.800664964347e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.500309073096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.359943414765e+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=6734718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39896 IEndB=       39896 NGot=  2818572288 MDV=  2812740487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2812740487 LenY=  2812733322</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=   3403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.80603520e-01 1.24916807e+00 5.43396230e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 8 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003159752 -0.044404603 -0.033010003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027848391 0.012012691 0.007860976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008678174 -0.036690991 0.007374264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016542272 0.020106958 0.009395448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000531780 0.028805788 0.021384064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038070601 0.014223577 -0.009726790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007365057 -0.002350039 -0.001279010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010309202 -0.008425881 0.003448966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001449641 0.007605493 -0.007722197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009959209 -0.003587416 0.004318878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001011111 0.007371208 -0.003538755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000263404 0.008225296 0.001746016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002889719 -0.002892079 -0.000251857</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044404603</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016000875</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">-381.189288783122</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189409723922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120940800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189406830132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002893791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189410684252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003854121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189399558854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011125398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189399503099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189399652984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189399648566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189399660126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189399660429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189399660437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189399660436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-381.189399660</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">3.795843478334e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.485398375364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.289437727776e+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=6734718.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39896 IEndB=       39896 NGot=  2818572288 MDV=  2812740487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2812740487 LenY=  2812733322</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=   3403 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="82">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82</array>
                     <array dataType="xsd:string" dictRef="x:label" size="82">O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="82">-18.821660 -18.789934 -18.779352 -10.048237 -10.017554 -9.965061 -9.919326 -1.031860 -0.985539 -0.941810 -0.708519 -0.637627 -0.595281 -0.532972 -0.468572 -0.443488 -0.432473 -0.416459 -0.401859 -0.376242 -0.372256 -0.343644 -0.333678 -0.304780 -0.270364 -0.245165 -0.233009 -0.064104 0.009358 0.052419 0.062001 0.088653 0.095338 0.113449 0.128062 0.155008 0.160565 0.168695 0.184096 0.224311 0.234911 0.247318 0.260603 0.273800 0.287231 0.292496 0.333340 0.357744 0.368989 0.376122 0.421532 0.445559 0.490159 0.567762 0.613734 0.630733 0.666787 0.709797 0.737956 0.760413 0.835424 0.851613 0.878791 0.902556 0.927090 1.016180 1.036742 1.082478 1.108240 1.131244 1.170715 1.261560 1.548904 1.607665 1.661047 22.348349 22.357523 22.546846 22.596047 41.447501 41.478952 41.500012</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="82">29.115370 29.118201 29.117081 15.958430 15.959343 15.956978 15.954739 2.425153 2.450038 2.820600 1.605183 2.018912 1.689697 1.581407 1.552650 1.908319 1.370697 1.578401 1.646462 1.538095 1.330071 1.934626 1.991724 2.041886 2.332420 2.416116 2.379574 2.259655 2.121401 2.339914 2.328479 1.414515 1.553752 1.508571 1.008555 1.236963 1.518557 1.747223 1.251264 1.370810 1.330339 1.739370 1.459571 1.392642 1.916715 1.497619 1.580399 2.273753 1.716537 2.069423 2.004242 2.016753 3.342943 2.158570 2.831834 2.519117 2.393257 2.682811 2.636570 2.477445 2.850257 2.806524 2.926240 2.861726 2.824620 2.740489 2.555177 2.682730 2.771964 2.630091 2.627522 2.872782 5.156388 5.078496 5.166288 57.404495 57.408454 57.381230 57.387539 105.850549 105.852099 105.845003</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.795843478334D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT313.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Sep  4 10:47:06 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.221598 -0.218955 -0.209702 0.024790 -0.353573 0.271770 -0.759356 0.261269 0.237315 0.223057 0.250972 0.245511 0.248502</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="22">-9.96506 -9.91933 -1.03186 -0.98554 -0.94181 -0.70852 -0.63763 -0.59528 -0.53297 -0.46857 -0.44349 -0.43247 -0.41646 -0.40186 -0.37624 -0.37226 -0.34364 -0.33368 -0.30478 -0.27036 -0.24517 -0.23301</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="55">-0.06410 0.00936 0.05242 0.06200 0.08865 0.09534 0.11345 0.12806 0.15501 0.16056 0.16869 0.18410 0.22431 0.23491 0.24732 0.26060 0.27380 0.28723 0.29250 0.33334 0.35774 0.36899 0.37612 0.42153 0.44556 0.49016 0.56776 0.61373 0.63073 0.66679 0.70980 0.73796 0.76041 0.83542 0.85161 0.87879 0.90256 0.92709 1.01618 1.03674 1.08248 1.10824 1.13124 1.17072 1.26156 1.54890 1.60767 1.66105 22.34835 22.35752 22.54685 22.59605 41.44750 41.47895 41.50001</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="82">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="82">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="82">-18.82166 -18.78993 -18.77935 -10.04824 -10.01755 -9.96506 -9.91933 -1.03186 -0.98554 -0.94181 -0.70852 -0.63763 -0.59528 -0.53297 -0.46857 -0.44349 -0.43247 -0.41646 -0.40186 -0.37624 -0.37226 -0.34364 -0.33368 -0.30478 -0.27036 -0.24517 -0.23301 -0.06410 0.00936 0.05242 0.06200 0.08865 0.09534 0.11345 0.12806 0.15501 0.16056 0.16869 0.18410 0.22431 0.23491 0.24732 0.26060 0.27380 0.28723 0.29250 0.33334 0.35774 0.36899 0.37612 0.42153 0.44556 0.49016 0.56776 0.61373 0.63073 0.66679 0.70980 0.73796 0.76041 0.83542 0.85161 0.87879 0.90256 0.92709 1.01618 1.03674 1.08248 1.10824 1.13124 1.17072 1.26156 1.54890 1.60767 1.66105 22.34835 22.35752 22.54685 22.59605 41.44750 41.47895 41.50001</array>
                        <matrix cols="82"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <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   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">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   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>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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="82">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="82">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="82">1.13278 0.85889 0.98438 0.95316 1.08012 1.14457 1.07246 0.31865 0.37957 0.34910 1.13242 0.85927 0.95514 0.88313 0.97704 1.19189 1.25095 0.13207 0.40388 0.46693 1.13255 0.85914 0.97959 0.85485 1.30769 1.05132 1.01411 0.44544 0.22898 0.35413 1.17446 0.81421 0.78338 0.46391 0.77258 0.91046 0.83666 -0.04228 0.10523 0.11123 1.17440 0.81424 0.76648 0.61440 0.92227 0.86375 0.81340 0.12910 0.13752 0.13107 1.17473 0.81403 0.81770 0.22455 0.83035 0.84806 0.73233 0.05044 0.06026 0.14369 1.17416 0.81433 0.72746 0.71734 0.89511 0.92036 0.93401 0.16967 0.18984 0.20748 0.50812 0.22812 0.51027 0.24613 0.51248 0.25597 0.50145 0.24057 0.50231 0.24635 0.50477 0.24690</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.273684 -0.252719 -0.227794 0.070159 -0.366623 0.303875 -0.749773 0.263756 0.243601 0.231553 0.257978 0.251341 0.248329</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">-8.90127467e-02 1.15318068e+00 4.84838620e-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">-0.2262 2.9311 1.2323</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1877</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-34.6653 -43.3956 -41.6263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3275 6.5273 -0.2788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2304 -3.4999 -1.7305 -1.3275 6.5273 -0.2788</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.3123 -1.2530 -0.6370 5.2612 14.6093 6.0164 -2.3295 -1.7204 -2.0667 -5.0736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-768.1732 -171.6947 -91.0690 9.7064 36.5409 -3.7791 15.0371 13.0200 10.4371 -169.8629 -158.0157 -43.8979 2.2253 4.3374 -2.5527</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">-381.1893997</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.93E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.547E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8886728,-2.6020616,-1.2866112,-0.986974,4.8529038,-0.2072983</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H6O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0890127 1.1531807 0.4848386</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="1.97566898"
                        y3="-0.4602113"
                        z3="-0.81277486">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000059610 -0.000082965 -0.000183293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000151643 0.000041100 0.000011835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000022809 -0.000120849 -0.000015803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000045612 -0.000051637 0.000203102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000081986 0.000004052 0.000056811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000102227 0.000218337 -0.000055346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014284 -0.000085978 0.000070658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013448 0.000009284 -0.000023505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031560 0.000002237 0.000015373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000032323 0.000037426 -0.000027463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015868 -0.000004319 -0.000016280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020107 0.000019189 -0.000036715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008601 0.000014125 0.000000625</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.09727127"
                        y3="0.60830599"
                        z3="0.00802008"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.40531405"
                        y3="-1.25706252"
                        z3="0.57079242"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.10639959"
                        y3="-0.11570467"
                        z3="0.33670297"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.37441746"
                        y3="0.63757806"
                        z3="0.17269975"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.33175115"
                        y3="-0.09309822"
                        z3="0.13577316"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.46322033"
                        y3="0.79378747"
                        z3="-0.32118707"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.95372434"
                        y3="-0.91493132"
                        z3="1.06960566"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.32399784"
                        y3="1.65075032"
                        z3="-0.24219487"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.24107539"
                        y3="0.40171968"
                        z3="0.80037993"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.3324667"
                        y3="1.04377977"
                        z3="-1.38847611"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.45530917"
                        y3="1.74368269"
                        z3="0.24028068"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.42265093"
                        y3="0.27780405"
                        z3="-0.17492173"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">96.041</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6O3/c1-3(5)7-4-2-6-4/h4H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:13OOO1CCC3CHHHHHH/rB:;;s1s2;s1s4;s2s3;s6;s4;s5;s5;s7;s7;s7;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160259</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-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">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H6O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.97567"
                        y3="-0.46021"
                        z3="-0.81278"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.09727"
                        y3="0.60831"
                        z3="0.00802"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.40531"
                        y3="-1.25706"
                        z3="0.57079"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1064"
                        y3="-0.11571"
                        z3="0.3367"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.37442"
                        y3="0.63758"
                        z3="0.1727"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.33175"
                        y3="-0.0931"
                        z3="0.13577"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.46322"
                        y3="0.79379"
                        z3="-0.32119"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.95372"
                        y3="-0.91493"
                        z3="1.06961"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.3240"
                        y3="1.65075"
                        z3="-0.2422"/>
                  <atom elementType="H"
                        id="a10"
                        x3="3.24107"
                        y3="0.40172"
                        z3="0.80038"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.33247"
                        y3="1.04378"
                        z3="-1.38848"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.45531"
                        y3="1.74368"
                        z3="0.24028"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.42265"
                        y3="0.2778"
                        z3="-0.17492"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 6 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">96.041</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/C4H6O3/c1-3(5)7-4-2-6-4/h4H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:13OOO1CCC3CHHHHHH/rB:;;s1s2;s1s4;s2s3;s6;s4;s5;s5;s7;s7;s7;/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-19186.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=000160259-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000160259</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">16 16 16 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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="13">0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000217 0.000074 0.127875 0.044265</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">-9.216290e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">295.6808602590</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">27</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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="1.975669"
                                 y3="-0.460211"
                                 z3="-0.812775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.097271"
                                 y3="0.608306"
                                 z3="0.00802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.405314"
                                 y3="-1.257063"
                                 z3="0.570792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.1064"
                                 y3="-0.115705"
                                 z3="0.336703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.374417"
                                 y3="0.637578"
                                 z3="0.1727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.331751"
                                 y3="-0.093098"
                                 z3="0.135773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.46322"
                                 y3="0.793787"
                                 z3="-0.321187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.953724"
                                 y3="-0.914931"
                                 z3="1.069606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.323998"
                                 y3="1.65075"
                                 z3="-0.242195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.241075"
                                 y3="0.40172"
                                 z3="0.80038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.332467"
                                 y3="1.04378"
                                 z3="-1.388476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.455309"
                                 y3="1.743683"
                                 z3="0.240281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.422651"
                                 y3="0.277804"
                                 z3="-0.174922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.041</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6O3/c1-3(5)7-4-2-6-4/h4H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:13OOO1CCC3CHHHHHH/rB:;;s1s2;s1s4;s2s3;s6;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 2.472350 0.000000 3.739021 2.346762 0.000000 1.481760 1.442584 2.768791 0.000000 1.528169 2.477341 4.246706 1.483981 0.000000 3.460281 1.425563 1.244776 2.446521 3.777689 0.000000 4.638740 2.395933 2.474020 3.741949 4.865291 1.508509 0.000000 2.189635 2.133496 2.435350 1.095089 2.287595 2.602086 4.065652 0.000000 2.214283 2.647988 4.798343 2.222168 1.095992 4.067968 4.863957 3.190798 0.000000 2.224061 3.437305 4.938948 2.244897 1.095768 4.647288 5.826715 2.652928 1.867637 0.000000 4.599289 2.671318 3.161048 4.018265 4.975643 2.148781 1.103947 4.547281 4.833740 6.022267 0.000000 5.059609 2.627426 3.196280 4.019004 4.955228 2.155706 1.103454 4.401990 4.804497 5.879062 1.777021 0.000000 5.485743 3.346767 2.642263 4.574813 5.818615 2.146151 1.099154 4.703629 5.908763 6.735860 1.802202 1.804701 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H6O3</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="1.992748"
                                 y3="0.274524"
                                 z3="0.87939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.099273"
                                 y3="-0.536096"
                                 z3="-0.159292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.428999"
                                 y3="1.397302"
                                 z3="-0.126243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.092123"
                                 y3="0.265528"
                                 z3="-0.297219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.366783"
                                 y3="-0.488601"
                                 z3="-0.390665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.339202"
                                 y3="0.158302"
                                 z3="-0.046972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.454224"
                                 y3="-0.835388"
                                 z3="0.164936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.915934"
                                 y3="1.240071"
                                 z3="-0.764597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.331577"
                                 y3="-1.578817"
                                 z3="-0.283955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.214368"
                                 y3="-0.072234"
                                 z3="-0.946493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.292201"
                                 y3="-1.380453"
                                 z3="1.111167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.459234"
                                 y3="-1.58336"
                                 z3="-0.646312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.419137"
                                 y3="-0.310096"
                                 z3="0.198869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 6 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">96.041</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6O3/c1-3(5)7-4-2-6-4/h4H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,5,6,4,3,1,2/CRV:3.3,5.1/rA:13OOO1CCC3CHHHHHH/rB:;;s1s2;s1s4;s2s3;s6;s4;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">6.5462997 1.5260424 1.3673670</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= 1485 NPrTT= 7668 LenC2= 1446 LenP2D= 5460.</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= 82 RedAO= T EigKep= 4.91D-03 NBF= 82</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82</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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13.</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">-381.027041508637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.068289617438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041248108800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.103217164866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034927547428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-380.855965088998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.247252075869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.171839285671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.315874196673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.188053463903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016214178232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189306024305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001252560402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189356938175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050913869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189363262480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006324305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189405653107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042390627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189405276701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000376406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189405714719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000438018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189405714629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189405718584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189405718750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189405718759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-381.189405718759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-381.189405719</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">3.795843047248e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.485398267959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.289436972563e+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=6734690.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39868 IEndB=       39868 NGot=   402653184 MDV=   396821411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   396821411 LenY=   396814246</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=   3403 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=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 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=1111111111111</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= 402652968 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=6713306.</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= 3403 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 3.54D-15 2.38D-09 XBig12= 6.61D+01 3.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 3.54D-15 2.38D-09 XBig12= 4.14D+01 1.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 3.54D-15 2.38D-09 XBig12= 1.51D-01 6.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 3.54D-15 2.38D-09 XBig12= 3.79D-05 8.49D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 4 Test12= 3.54D-15 2.38D-09 XBig12= 2.65D-09 9.77D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.54D-15 2.38D-09 XBig12= 1.76D-13 6.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 184 with 42 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 51.92 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">68.832 -3.384 50.000 -2.241 0.138 36.917</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">96.204 -13.744 98.239 0.265 3.187 63.676</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">PT150.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 17:49:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-18.82166 -18.78993 -18.77936 -10.04825 -10.01755 -9.96506 -9.91933 -1.03186 -0.98554 -0.94181 -0.70852 -0.63763 -0.59528 -0.53297 -0.46857 -0.44349 -0.43248 -0.41646 -0.40186 -0.37624 -0.37226 -0.34365 -0.33368 -0.30478 -0.27037 -0.24517 -0.23301</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="55">-0.06411 0.00937 0.05243 0.06200 0.08865 0.09534 0.11345 0.12806 0.15500 0.16055 0.16870 0.18410 0.22430 0.23490 0.24731 0.26061 0.27382 0.28725 0.29249 0.33334 0.35776 0.36899 0.37608 0.42153 0.44554 0.49015 0.56776 0.61373 0.63073 0.66678 0.70980 0.73797 0.76040 0.83542 0.85161 0.87880 0.90256 0.92710 1.01618 1.03674 1.08248 1.10824 1.13125 1.17072 1.26155 1.54890 1.60763 1.66105 22.34834 22.35753 22.54685 22.59605 41.44750 41.47895 41.50000</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">-0.273700 -0.252719 -0.227734 0.070224 -0.366577 0.303748 -0.749763 0.263748 0.243583 0.231532 0.257982 0.251340 0.248335</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">O O O C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.273700 -0.252719 -0.227734 0.333972 0.108538 0.303748 0.007894</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">-9.91216695e-02 -9.65807214e-01 -7.93938592e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.88323592e+01 -3.38351550e+00 5.00000856e+01 -2.24058654e+00 1.37855708e-01 3.69174128e+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">-12.0018 -5.0180 -3.5099 -0.0013 -0.0009 0.0003 45.0956 63.3549 108.9130</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="33">44.9635 63.3470 108.9096 180.8950 340.6963 387.8858 456.8617 558.4365 599.8083 718.3472 764.9729 822.4776 923.7023 985.5838 1011.9443 1038.2877 1043.8571 1098.6276 1103.2386 1179.6204 1256.4888 1363.5562 1386.1846 1451.6883 1452.7944 1470.0802 1678.4194 3009.4391 3077.4883 3097.4624 3144.4481 3146.0132 3191.5622</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">3.9115 1.2260 3.4758 3.6757 4.5118 3.2009 4.4013 3.2538 5.1289 8.1615 2.3976 4.9834 3.6594 1.7972 1.2642 2.0032 1.7078 1.4052 1.3843 3.2814 1.4958 1.7749 1.2826 1.0573 1.0468 1.2572 9.9344 1.0368 1.0527 1.0971 1.0931 1.1007 1.1195</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0047 0.0029 0.0243 0.0709 0.3086 0.2838 0.5413 0.5978 1.0872 2.4813 0.8266 1.9862 1.8396 1.0286 0.7627 1.2724 1.0964 0.9993 0.9927 2.6903 1.3914 1.9444 1.4521 1.3128 1.3017 1.6008 16.4890 5.5325 5.8742 6.2017 6.3681 6.4188 6.7188</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">3.8976 0.9565 5.7885 5.6089 1.3046 3.6598 22.5912 8.4348 3.7999 44.4673 20.1363 112.4602 62.6279 41.9161 1.0026 138.3457 24.7072 8.5802 14.5655 334.5205 13.5285 28.8706 46.3406 27.6750 19.9930 9.7200 205.4073 0.8071 17.8472 5.5179 9.8272 7.0496 18.1930</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">8 8 8 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">-0.13 0.22 -0.07 -0.01 -0.06 -0.13 0.09 0.00 0.21 0.00 -0.08 -0.16 0.01 -0.10 0.16 0.03 -0.01 0.03 -0.01 0.01 -0.05 0.06 -0.19 -0.41 0.00 -0.07 0.43 0.07 -0.23 0.15 0.10 -0.24 -0.21 -0.18 0.22 -0.24 0.04 0.07 0.22 0.04 0.01 -0.01 0.00 0.00 0.08 -0.02 0.00 -0.06 0.00 0.00 0.03 -0.01 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.00 0.00 -0.01 -0.03 -0.01 -0.06 0.25 -0.44 -0.33 -0.34 0.36 -0.36 0.04 0.06 0.48 0.15 0.12 -0.10 -0.01 -0.02 0.24 0.00 -0.01 0.09 -0.02 -0.04 0.03 -0.03 -0.06 -0.05 -0.02 -0.01 0.04 -0.08 -0.01 -0.23 -0.07 -0.10 -0.08 -0.02 -0.04 0.11 -0.11 -0.14 -0.23 -0.42 0.12 -0.10 0.23 -0.11 -0.13 -0.10 -0.02 -0.64 -0.07 0.02 0.01 -0.01 -0.19 0.03 0.22 -0.06 -0.02 -0.08 -0.06 0.03 0.06 0.22 -0.07 0.04 -0.08 0.00 -0.14 0.13 0.01 -0.25 -0.05 0.11 0.34 0.20 -0.16 -0.06 0.47 -0.06 -0.26 0.12 0.02 -0.30 0.12 0.02 -0.03 0.33 0.00 0.19 0.01 0.01 0.00 0.00 -0.12 -0.25 -0.04 0.05 0.13 -0.09 0.00 0.25 0.02 0.07 -0.09 -0.03 -0.03 -0.22 0.10 0.03 0.20 -0.09 -0.03 0.42 0.02 0.12 0.19 0.10 0.02 -0.32 0.12 0.06 -0.43 0.06 0.07 -0.09 0.33 0.05 0.11 0.07 0.04 0.07 0.02 -0.11 0.06 -0.13 0.01 0.02 0.21 0.08 -0.18 -0.06 0.00 0.04 -0.14 -0.05 -0.11 0.03 0.02 0.00 0.24 0.18 -0.58 -0.05 0.01 -0.07 -0.36 -0.04 -0.21 0.06 0.06 -0.35 -0.01 0.07 0.03 0.28 0.04 0.23 0.10 0.05 -0.15 -0.10 -0.15 0.09 0.10 0.02 -0.11 -0.12 0.18 -0.06 0.02 0.03 -0.12 0.08 -0.15 0.05 -0.08 0.02 -0.10 -0.10 0.23 0.12 0.03 0.19 -0.29 0.03 -0.31 0.44 0.04 0.02 0.13 -0.16 0.10 -0.11 -0.38 0.20 -0.07 -0.01 -0.02 0.04 0.01 0.15 -0.03 -0.01 0.14 0.02 0.01 0.01 0.01 -0.02 -0.03 0.00 -0.04 -0.36 0.03 0.04 -0.02 -0.02 -0.03 -0.05 0.00 -0.02 -0.04 0.04 0.00 0.04 0.45 0.39 0.12 -0.41 -0.27 0.28 0.09 0.12 0.30 0.02 -0.07 -0.05 -0.08 0.18 0.06 0.26 0.03 -0.01 0.07 0.11 -0.11 0.13 0.01 0.07 -0.20 -0.01 -0.04 -0.26 -0.24 0.04 0.18 0.13 -0.11 0.05 0.00 -0.04 0.25 -0.01 0.23 -0.06 -0.16 0.06 -0.19 -0.28 0.08 -0.36 -0.43 0.13 -0.26 0.20 0.07 -0.01 0.04 -0.06 0.03 0.04 -0.02 0.28 -0.02 0.39 0.11 -0.24 -0.42 -0.01 0.02 0.03 -0.09 -0.08 0.03 0.30 -0.17 0.03 0.33 -0.17 0.07 0.09 -0.01 -0.24 -0.11 -0.12 0.01 -0.03 -0.03 -0.02 -0.12 -0.12 0.00 0.01 -0.01 0.07 -0.02 0.23 -0.01 0.04 -0.09 0.00 -0.06 -0.12 -0.02 -0.08 0.00 -0.01 0.06 -0.07 0.00 0.03 -0.01 -0.01 0.25 -0.18 -0.25 0.43 0.01 0.15 -0.45 0.28 -0.38 -0.11 0.01 0.03 -0.15 -0.02 0.01 0.15 0.21 -0.03 0.04 0.05 0.30 0.22 -0.11 0.03 -0.02 0.11 0.00 0.07 -0.09 -0.24 -0.15 0.04 -0.12 -0.06 0.09 -0.01 -0.13 -0.07 0.01 0.18 -0.19 -0.50 -0.25 0.02 -0.35 -0.21 0.06 -0.20 -0.02 -0.05 0.01 -0.04 -0.08 0.02 -0.22 -0.22 0.05 -0.06 -0.07 -0.17 0.28 -0.02 -0.03 -0.02 0.12 -0.01 -0.08 -0.01 0.12 -0.05 0.01 0.11 0.04 0.07 -0.01 -0.11 -0.10 0.02 -0.02 0.05 0.22 0.31 0.04 0.48 -0.41 0.08 -0.39 -0.15 -0.08 0.04 -0.20 -0.12 0.03 -0.10 -0.06 0.03 0.01 0.02 0.01 -0.06 0.00 0.00 -0.01 0.11 -0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 0.12 0.03 -0.02 0.04 -0.17 0.01 -0.15 -0.01 0.13 -0.16 -0.01 -0.17 0.14 -0.04 0.17 -0.46 -0.11 0.13 -0.49 -0.14 0.00 0.33 0.42 -0.08 -0.03 -0.01 0.06 -0.02 0.01 0.02 0.00 0.00 0.00 0.02 -0.01 -0.09 0.06 0.04 -0.05 0.00 -0.01 0.00 0.01 0.00 0.00 -0.14 0.21 0.43 -0.08 0.11 0.56 0.03 -0.43 -0.46 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.07 0.00 0.10 0.11 -0.02 0.01 -0.04 -0.01 -0.09 -0.18 -0.01 0.02 -0.02 -0.03 -0.03 0.00 0.06 -0.03 0.02 -0.05 -0.26 0.08 0.62 -0.20 -0.06 -0.32 0.27 -0.06 0.34 0.22 0.17 0.00 -0.04 -0.12 0.09 -0.08 -0.08 0.13 0.00 -0.02 0.01 -0.04 -0.03 -0.01 -0.01 0.01 -0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.03 0.01 0.17 -0.01 -0.02 -0.16 0.07 -0.01 -0.16 0.06 0.02 0.10 -0.07 0.01 -0.10 0.40 0.45 0.07 -0.39 -0.43 0.25 0.05 0.05 0.33 -0.04 -0.01 -0.03 0.00 0.03 -0.01 0.00 -0.01 0.00 0.02 -0.07 0.08 0.08 0.10 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.15 -0.23 -0.28 -0.68 0.09 -0.29 -0.08 -0.25 -0.44 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 -0.04 -0.02 0.01 0.00 0.00 0.00 0.08 0.03 -0.06 0.03 -0.08 0.10 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.25 0.43 0.05 -0.15 -0.53 -0.45 0.25 -0.39 0.02 -0.01 -0.01 0.03 0.00 0.00 -0.03 -0.04 0.00 0.02 -0.01 0.00 -0.09 0.04 0.00 -0.05 0.01 0.00 0.03 -0.03 0.00 -0.03 0.04 0.00 0.38 -0.01 -0.04 -0.19 0.03 0.02 -0.20 -0.10 -0.03 -0.06 0.05 0.08 0.05 -0.01 0.11 0.20 -0.15 -0.12 0.24 -0.10 0.10 -0.49 -0.56 0.10 -0.01 0.00 -0.06 -0.03 -0.03 0.02 0.00 -0.01 0.00 0.10 -0.09 -0.01 -0.11 0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.82 0.19 0.35 -0.12 0.12 0.16 0.00 0.13 0.23 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 0.03 -0.01 0.01 0.00 0.00 0.22 -0.06 0.00 -0.09 0.04 0.02 -0.06 -0.01 0.01 -0.01 -0.02 0.00 -0.74 -0.23 0.02 -0.17 0.09 0.23 -0.17 0.29 0.13 0.13 0.13 0.06 0.12 0.10 -0.10 0.10 0.18 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.05 -0.01 0.00 -0.02 0.01 0.00 -0.04 0.00 0.00 0.11 0.10 -0.02 -0.15 -0.05 0.00 -0.05 0.02 0.06 -0.04 0.08 0.03 -0.46 -0.33 -0.16 -0.40 -0.28 0.31 -0.20 -0.46 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.04 -0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 -0.11 0.47 0.30 -0.37 0.42 -0.38 -0.19 -0.41 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.17 -0.16 -0.42 -0.02 0.06 -0.04 -0.01 -0.72 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 0.02 -0.10 0.07 0.04 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.05 0.01 0.58 0.00 -0.39 0.19 -0.66 -0.09 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 0.00 -0.02 0.44 -0.03 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.73 0.06 0.05 0.09 -0.01 0.16 -0.02 0.01 -0.03 0.01 -0.01 0.03 -0.02 0.02 0.09 0.24 0.08 0.07 0.23 -0.15 -0.10 -0.26 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.31 0.56 0.00 -0.41 -0.46 -0.39 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 -0.03 0.03 0.69 -0.08 -0.55 -0.29 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.36 -0.59 0.00 -0.49 -0.51 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.04 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.15 0.86 -0.41 -0.01 -0.13 0.01 -0.03 -0.02 0.02 0.01 -0.03 0.06 0.00 -0.05 -0.05 0.17 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.00 0.03 -0.19 0.09 0.00 0.03 0.00 0.01 0.00 -0.01 0.03 -0.13 0.25 -0.01 -0.21 -0.25 0.77 -0.41 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.05 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.12 0.05 -0.01 -0.70 0.08 -0.54 -0.26 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00</array>
                     </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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="13">8 8 8 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="13">15.99491 15.99491 15.99491 12.00000 12.00000 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">102.03169</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">275.68875 1182.62848 1319.86596</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99957 0.02043 -0.0209 -0.021 0.9994 -0.0275 0.02033 0.02793 0.9994</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">0.31417 0.07324 0.06562</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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               </property>
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                             units="nonsi:hartree">-381.126458</scalar>
                  </list>
               </property>
               <property>
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                     </list>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.056917</scalar>
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               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000160259</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1878</scalar>
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               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="27">(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.431E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.0960432</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0890983 1.1532058 0.4848968</array>
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                         dictRef="cc:dipolederiv"
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                         delimiter="|"
                         dictRef="cc:polarizability"
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</module>
