<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138239</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.8603"
                        y3="0.8192"
                        z3="-0.8172"/>
                  <atom elementType="O" id="a2" x3="0.8864" y3="1.6803" z3="0.5774"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9958"
                        y3="0.2095"
                        z3="-0.0012"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.4801"
                        y3="0.0293"
                        z3="-0.0099"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2465"
                        y3="1.7120"
                        z3="-0.6985"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.8635"
                        y3="1.0641"
                        z3="0.1663"/>
                  <atom elementType="C" id="a7" x3="1.4393" y3="0.4011" z3="0.8908"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6631"
                        y3="-1.1605"
                        z3="0.1818"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.0728"
                        y3="-1.2091"
                        z3="0.3566"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.9080"
                        y3="-2.0003"
                        z3="-0.0106"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.1657"
                        y3="-1.5455"
                        z3="-0.6355"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.9693"
                        y3="1.4744"
                        z3="-1.4861"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.0999"
                        y3="2.7358"
                        z3="-0.8774"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.4668"
                        y3="0.9349"
                        z3="1.1795"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.2231"
                        y3="2.0934"
                        z3="0.0636"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.6515"
                        y3="-0.3609"
                        z3="0.8969"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8507"
                        y3="0.4765"
                        z3="1.9032"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.9047"
                        y3="-1.4666"
                        z3="-0.5470"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.2667"
                        y3="-1.3125"
                        z3="1.1918"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4992"
                        y3="-1.1327"
                        z3="1.3630"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3129"
                        y3="-1.9986"
                        z3="0.3511"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.6878"
                        y3="-3.0628"
                        z3="0.1253"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.6852"
                        y3="-1.7065"
                        z3="0.7026"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.3228"
                        y3="-1.8508"
                        z3="-1.0129"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6442"
                        y3="-2.4959"
                        z3="-0.3828"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.7581"
                        y3="-1.6137"
                        z3="-1.6496"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9277"
                        y3="-0.7593"
                        z3="-0.6511"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C 7 H 16 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.0725</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/C7H16O4/c1-3-8-5-10-7-11-6-9-4-2/h3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:27OOOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3;s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/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-18773.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=000138239.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000138239</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 6 5 7 6 8 7 9 12 13 14 15 16 17 10 18 19 11 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.427 1.4261 1.4277 1.4284 1.4285 1.4216 1.4257 1.421 1.0951 1.0955 1.0957 1.0951 1.096 1.0954 1.514 1.0955 1.0956 1.5139 1.0957 1.0958 1.0936 1.095 1.095 1.0937 1.0951 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">5 5 6 7 1 1 1 2 2 12 1 1 1 3 3 14 2 2 2 4 4 16 3 3 3 10 10 18 4 4 4 11 11 20 8 8 8 22 22 23 9 9 9 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">6 7 8 9 2 12 13 12 13 13 3 14 15 14 15 15 4 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">112.3849 112.9203 112.082 111.6424 114.0846 108.4439 109.0183 110.0042 107.963 107.0988 111.9634 111.2708 109.1309 108.9572 106.9192 108.4464 112.179 110.2195 106.6496 110.299 109.1265 108.2196 109.0117 110.2218 109.6964 109.2525 109.7373 108.9087 109.0107 109.7828 109.7158 109.6629 109.7086 108.9487 110.9519 110.6115 110.6149 108.8245 108.8254 106.8989 110.949 110.6101 110.6201 108.8266 108.8305 106.8906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">6 6 6 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 9 9 9 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 5 5 6 6 6 5 5 5 7 7 7 6 6 6 8 8 8 7 7 7 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">2 12 13 3 14 15 1 12 13 4 16 17 1 14 15 10 18 19 2 16 17 11 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">57.5754 -179.4631 -63.1811 177.1321 -60.6669 58.9658 61.5357 -60.5729 -177.1217 63.6469 -59.6783 -176.9314 63.6123 -59.9006 -176.9133 -179.9997 -60.0932 59.8192 176.6881 -60.0313 58.7272 179.9989 -59.8592 59.8418 -179.8946 -59.0203 59.2278 59.6015 -179.5242 -61.2761 -59.7387 61.1356 179.3836 -179.9721 -59.098 59.1422 59.8121 -179.3138 -61.0736 -59.8106 61.0635 179.3037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">124</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 4851 NPrTT= 24150 LenC2= 4475 LenP2D= 14862.</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= 142 RedAO= T EigKep= 6.00D-03 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 21 out of a maximum of 124</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="75">0.00398 0.00470 0.00561 0.00632 0.00863 0.01323 0.01356 0.01437 0.01580 0.02456 0.05508 0.05577 0.05683 0.05740 0.05765 0.05775 0.05797 0.05844 0.08309 0.08640 0.09314 0.09650 0.09823 0.10133 0.11117 0.11336 0.11995 0.12753 0.13325 0.13620 0.13655 0.14524 0.14781 0.15591 0.15995 0.16004 0.16012 0.16081 0.16232 0.16375 0.21950 0.22099 0.23677 0.23798 0.24454 0.25764 0.26433 0.29068 0.30347 0.30966 0.31381 0.32553 0.34034 0.34145 0.34194 0.34203 0.34212 0.34230 0.34241 0.34246 0.34273 0.34290 0.34299 0.34336 0.34449 0.34501 0.34949 0.37421 0.39387 0.41510 0.41831 0.42281 0.43466 0.44301 0.46603</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.39268564D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00118730 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000063 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="114">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="114">2.75587 2.81024 2.74926 2.78880 2.69158 2.79676 2.72376 2.81359 2.08333 2.08856 2.10346 2.08737 2.09760 2.07983 2.88516 2.09284 2.10283 2.88506 2.09777 2.09396 2.08893 2.08524 2.08543 2.08874 2.08596 2.08555 1.98123 2.00344 1.99558 2.00473 1.98565 1.83165 1.95342 1.93670 1.81557 1.94420 1.91650 1.88927 1.90453 1.95760 1.84271 1.95262 1.97574 1.90992 1.80030 1.93259 1.89169 1.95033 1.87084 1.90202 1.90618 1.94405 1.94454 1.89551 1.86779 1.89736 1.91652 1.93242 1.95148 1.89754 1.92649 1.93338 1.92559 1.89560 1.89244 1.88928 1.92390 1.93358 1.92978 1.89248 1.89445 1.88855 1.24448 -2.91847 -0.80734 -2.73418 -0.59185 1.53703 1.11494 -0.94575 -3.03825 0.86346 -1.30118 2.90387 1.19160 -0.90980 -3.04068 2.96607 -1.21109 0.85710 -1.85250 0.29970 2.44477 2.98608 -1.20929 0.86463 3.11663 -1.06634 1.02539 1.03747 3.13769 -1.05377 -1.08207 1.01816 3.10988 3.10741 -1.08102 1.01265 1.04229 3.13704 -1.05247 -1.07652 1.01823 3.11190</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="114">-0.00001 -0.00005 0.00000 -0.00004 0.00003 -0.00001 0.00006 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="114">-0.00011 -0.00004 0.00014 -0.00009 0.00005 -0.00005 0.00011 -0.00015 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00003 0.00006 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00013 -0.00007 0.00010 -0.00002 0.00005 -0.00010 -0.00006 0.00002 0.00010 -0.00008 -0.00003 -0.00001 -0.00017 0.00019 -0.00005 0.00015 -0.00009 -0.00008 -0.00005 0.00011 -0.00008 0.00003 0.00000 -0.00006 0.00000 0.00010 0.00006 0.00004 0.00009 0.00004 -0.00002 -0.00021 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00004 -0.00007 0.00003 0.00004 0.00002 0.00001 0.00090 0.00083 0.00087 0.00066 0.00066 0.00083 -0.00062 -0.00059 -0.00053 0.00039 0.00041 0.00026 -0.00022 -0.00018 -0.00030 0.00050 0.00040 0.00054 -0.00007 0.00003 0.00009 -0.00021 -0.00011 -0.00028 0.00021 0.00016 0.00019 0.00026 0.00021 0.00024 0.00017 0.00012 0.00015 0.00027 0.00026 0.00025 0.00016 0.00015 0.00015 0.00041 0.00040 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="114">0.00000 -0.00011 -0.00004 -0.00009 0.00007 -0.00001 0.00011 -0.00002 0.00000 -0.00001 0.00007 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00004 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00011 0.00006 -0.00002 0.00011 -0.00013 0.00015 0.00002 0.00008 -0.00021 0.00009 0.00008 0.00011 0.00000 -0.00005 -0.00008 -0.00007 0.00000 -0.00005 0.00006 -0.00004 0.00006 -0.00002 -0.00002 0.00001 0.00006 0.00001 -0.00001 -0.00006 0.00002 0.00010 0.00009 -0.00008 -0.00011 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00033 0.00046 0.00067 -0.00001 0.00005 0.00004 0.00036 0.00020 0.00017 -0.00027 -0.00018 -0.00017 -0.00021 -0.00038 -0.00022 0.00063 0.00065 0.00062 -0.00022 -0.00032 -0.00033 -0.00013 -0.00016 -0.00006 0.00034 0.00032 0.00032 0.00032 0.00030 0.00030 0.00040 0.00037 0.00038 0.00015 0.00011 0.00014 0.00006 0.00002 0.00006 0.00021 0.00017 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="114">-0.00011 -0.00015 0.00011 -0.00018 0.00012 -0.00006 0.00022 -0.00017 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00008 0.00000 0.00000 -0.00001 0.00008 0.00007 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00008 0.00008 0.00011 0.00004 -0.00003 0.00013 0.00007 -0.00001 -0.00027 0.00012 0.00017 0.00003 -0.00003 -0.00005 -0.00025 0.00013 -0.00005 0.00010 -0.00003 -0.00012 0.00001 0.00009 -0.00010 0.00005 0.00006 -0.00005 0.00000 0.00004 0.00009 0.00014 0.00018 -0.00004 -0.00012 -0.00022 -0.00001 -0.00007 -0.00001 -0.00002 0.00005 0.00007 -0.00005 -0.00010 0.00004 0.00003 0.00002 0.00006 0.00123 0.00129 0.00155 0.00065 0.00071 0.00087 -0.00025 -0.00039 -0.00036 0.00012 0.00023 0.00009 -0.00043 -0.00056 -0.00052 0.00113 0.00104 0.00116 -0.00029 -0.00028 -0.00024 -0.00034 -0.00027 -0.00035 0.00055 0.00048 0.00051 0.00059 0.00051 0.00054 0.00057 0.00049 0.00052 0.00042 0.00037 0.00040 0.00022 0.00017 0.00020 0.00062 0.00057 0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="114">2.75577 2.81009 2.74937 2.78862 2.69170 2.79669 2.72398 2.81342 2.08332 2.08855 2.10349 2.08736 2.09759 2.07983 2.88524 2.09284 2.10283 2.88505 2.09784 2.09403 2.08895 2.08524 2.08542 2.08875 2.08597 2.08554 1.98131 2.00352 1.99570 2.00477 1.98562 1.83178 1.95349 1.93669 1.81530 1.94432 1.91668 1.88930 1.90450 1.95754 1.84246 1.95275 1.97569 1.91002 1.80027 1.93247 1.89170 1.95042 1.87074 1.90207 1.90624 1.94400 1.94454 1.89555 1.86788 1.89749 1.91670 1.93238 1.95136 1.89732 1.92648 1.93332 1.92558 1.89559 1.89249 1.88934 1.92385 1.93348 1.92981 1.89252 1.89447 1.88861 1.24571 -2.91719 -0.80580 -2.73353 -0.59113 1.53790 1.11469 -0.94614 -3.03862 0.86358 -1.30095 2.90396 1.19117 -0.91036 -3.04120 2.96720 -1.21005 0.85826 -1.85280 0.29942 2.44454 2.98574 -1.20956 0.86429 3.11718 -1.06586 1.02590 1.03806 3.13821 -1.05323 -1.08150 1.01865 3.11040 3.10783 -1.08065 1.01305 1.04252 3.13722 -1.05226 -1.07590 1.01880 3.11250</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">0.000059 0.000014 0.003889 0.001187</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.047374e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 6 5 7 6 8 7 9 12 13 14 15 16 17 10 18 19 11 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4583 1.4871 1.4548 1.4758 1.4243 1.48 1.4414 1.4889 1.1024 1.1052 1.1131 1.1046 1.11 1.1006 1.5268 1.1075 1.1128 1.5267 1.1101 1.1081 1.1054 1.1035 1.1036 1.1053 1.1038 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">5 5 6 7 1 1 1 2 2 12 1 1 1 3 3 14 2 2 2 4 4 16 3 3 3 10 10 18 4 4 4 11 11 20 8 8 8 22 22 23 9 9 9 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">6 7 8 9 2 12 13 12 13 13 3 14 15 14 15 15 4 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">113.516 114.7889 114.3385 114.8627 113.7693 104.9459 111.9228 110.9648 104.0245 111.3945 109.8075 108.247 109.1215 112.162 105.5796 111.877 113.2013 109.4304 103.1496 110.7293 108.3857 111.7457 107.1913 108.9779 109.2158 111.3859 111.4141 108.6045 107.0166 108.7105 109.8082 110.7197 111.8117 108.721 110.3799 110.7747 110.3284 108.61 108.4287 108.2476 110.2315 110.7858 110.568 108.4312 108.544 108.2062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 6 6 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 9 9 9 7 7 7 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">5 5 5 6 6 6 5 5 5 7 7 7 6 6 6 8 8 8 7 7 7 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">2 12 13 3 14 15 1 12 13 4 16 17 1 14 15 10 18 19 2 16 17 11 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">71.3032 -167.2163 -46.2574 -156.6569 -33.9104 88.0653 63.8816 -54.1876 -174.079 49.4727 -74.5523 166.3795 68.2737 -52.1278 -174.2182 169.9431 -69.3905 49.1083 -106.1406 17.1715 140.0753 171.0896 -69.2874 49.5398 178.5695 -61.0965 58.7504 59.4427 179.7767 -60.3764 -61.9978 58.3362 178.1831 178.0417 -61.9379 58.0207 59.719 179.7394 -60.3019 -61.6802 58.3402</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.8603"
                                 y3="0.8192"
                                 z3="-0.8172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.8864" y3="1.6803" z3="0.5774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.9958"
                                 y3="0.2095"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.4801"
                                 y3="0.0293"
                                 z3="-0.0099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.2465"
                                 y3="1.7120"
                                 z3="-0.6985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.8635"
                                 y3="1.0641"
                                 z3="0.1663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.4393" y3="0.4011" z3="0.8908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6631"
                                 y3="-1.1605"
                                 z3="0.1818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.0728"
                                 y3="-1.2091"
                                 z3="0.3566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.9080"
                                 y3="-2.0003"
                                 z3="-0.0106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.1657"
                                 y3="-1.5455"
                                 z3="-0.6355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.9693"
                                 y3="1.4744"
                                 z3="-1.4861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.0999"
                                 y3="2.7358"
                                 z3="-0.8774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.4668"
                                 y3="0.9349"
                                 z3="1.1795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.2231"
                                 y3="2.0934"
                                 z3="0.0636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.6515"
                                 y3="-0.3609"
                                 z3="0.8969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.8507"
                                 y3="0.4765"
                                 z3="1.9032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.9047"
                                 y3="-1.4666"
                                 z3="-0.5470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.2667"
                                 y3="-1.3125"
                                 z3="1.1918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.4992"
                                 y3="-1.1327"
                                 z3="1.3630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3129"
                                 y3="-1.9986"
                                 z3="0.3511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.6878"
                                 y3="-3.0628"
                                 z3="0.1253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.6852"
                                 y3="-1.7065"
                                 z3="0.7026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.3228"
                                 y3="-1.8508"
                                 z3="-1.0129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.6442"
                                 y3="-2.4959"
                                 z3="-0.3828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.7581"
                                 y3="-1.6137"
                                 z3="-1.6496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.9277"
                                 y3="-0.7593"
                                 z3="-0.6511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.0725</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16O4/c1-3-8-5-10-7-11-6-9-4-2/h3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:27OOOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3;s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.395279 0.000000 2.365999 4.191600 0.000000 3.526180 2.368671 5.478871 0.000000 1.426951 1.427725 3.640912 2.880038 0.000000 1.426064 2.847921 1.428461 4.468637 2.370602 0.000000 2.894863 1.428380 4.527967 1.425749 2.380568 3.445716 0.000000 2.857849 4.563507 1.421646 5.282507 4.182339 2.363989 4.446455 0.000000 4.578328 3.630114 6.242464 1.421003 4.199290 5.437896 2.355087 5.738769 0.000000 4.229499 6.072794 2.390693 6.702768 5.613755 3.688065 5.930671 1.513954 7.035084 0.000000 5.557472 4.757176 7.400638 2.390108 5.096607 6.618470 3.681318 6.888303 1.513888 8.110609 0.000000 2.055274 2.075403 4.418927 2.559296 1.095083 3.305076 2.650005 4.787371 3.875749 6.167552 4.478871 0.000000 2.062811 2.050198 3.941593 3.838502 1.095520 2.644650 3.308548 4.782578 5.210664 6.138698 6.048420 1.762054 0.000000 2.089986 2.540806 2.063516 4.220522 2.658226 1.095736 2.968789 2.610985 5.087423 3.998899 6.416515 3.651173 3.056549 0.000000 2.063157 3.178621 2.037239 5.136731 2.612506 1.095134 4.118411 3.285641 6.248113 4.427502 7.385601 3.602242 2.409593 1.777455 0.000000 2.572220 2.079364 3.799307 2.078057 2.646930 2.981548 1.096043 3.483863 2.621843 4.929526 4.012621 3.024568 3.647231 2.499231 3.870569 0.000000 3.855845 2.033901 5.214076 2.063028 3.296780 4.142146 1.095394 5.100723 2.593597 6.554372 3.986566 3.641432 4.079340 3.426321 4.753350 1.775376 0.000000 2.527580 4.354020 2.073091 4.663975 3.841108 2.629627 4.091199 1.095453 5.065403 2.141441 6.071558 4.217969 4.585481 2.989943 3.625991 3.137129 4.886936 0.000000 3.249336 4.390487 2.066717 5.077068 4.363142 2.619627 4.094076 1.095599 5.405415 2.147720 6.690970 5.040799 5.036402 2.385539 3.588160 3.083569 4.545283 1.782755 0.000000 5.250564 3.918783 6.771083 2.067284 4.787709 5.917480 2.611265 6.274548 1.095671 7.583279 2.146772 4.616788 5.739182 5.382360 6.696333 2.987025 2.366198 5.741230 5.771243 0.000000 4.401604 3.952268 5.760392 2.066556 4.374954 5.182335 2.610175 5.048926 1.095805 6.231406 2.147451 4.152384 5.453931 4.855698 6.115751 2.395873 2.957831 4.344854 4.706405 1.783545 0.000000 4.894179 6.604900 3.347060 6.900895 6.241480 4.512323 6.234721 2.161469 7.013944 1.093555 8.034829 6.698610 6.892184 4.693164 5.360555 5.169638 6.809005 2.485817 2.494093 7.543882 6.098517 0.000000 4.828956 6.521412 2.649616 7.406901 6.162052 3.990718 6.479730 2.158295 7.781625 1.094994 8.952925 6.847036 6.576884 4.190767 4.572690 5.507155 6.994635 3.057815 2.498739 8.231025 7.013008 1.779784 0.000000 4.376769 6.491031 2.651283 7.128831 5.802663 3.991906 6.472783 2.158339 7.548656 1.094995 8.502369 6.267950 6.236036 4.552305 4.596119 5.532703 7.213326 2.492364 3.062355 8.206354 6.776050 1.779794 1.759289 0.000000 6.440350 5.699447 8.113841 3.346493 6.094740 7.438096 4.504004 7.449745 2.161450 8.574630 1.093654 5.521362 7.079675 7.180215 8.271684 4.705052 4.675960 6.631328 7.186121 2.493423 2.494168 8.366706 9.425442 9.012229 0.000000 5.285973 4.904755 7.187242 2.649783 4.929118 6.486177 3.986212 6.692625 2.158281 7.848877 1.095074 4.164193 5.865033 6.465195 7.242403 4.207747 4.541971 5.771020 6.668020 3.061723 2.497909 7.790481 8.765316 8.109411 1.779953 0.000000 6.001683 4.877803 8.008920 2.650240 5.293695 7.079077 3.986592 7.646890 2.158340 8.945385 1.094988 4.621209 6.127291 6.863748 7.731923 4.565185 4.185640 6.869702 7.447261 2.497326 3.062262 8.951857 9.753847 9.321696 1.779926 1.759251 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5618687 0.4460020 0.3758049</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.99044 -9.98645 -9.94757 -9.93380 -9.88622 -9.87828 -1.01036 -0.98021 -0.95156 -0.92227 -0.70432 -0.69535 -0.65747 -0.61451 -0.57237 -0.55646 -0.53770 -0.48355 -0.47443 -0.47203 -0.45541 -0.43866 -0.42896 -0.41601 -0.40298 -0.38480 -0.35912 -0.34690 -0.34024 -0.33614 -0.32762 -0.31498 -0.31265 -0.28572 -0.27501 -0.26868 -0.24648 -0.22665 -0.21571 -0.21225</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">0.05811 0.06868 0.06923 0.08931 0.09386 0.10114 0.10610 0.12087 0.12914 0.13074 0.14383 0.15526 0.15631 0.16568 0.17345 0.17606 0.17930 0.18221 0.18776 0.18959 0.19032 0.19895 0.20398 0.21152 0.21733 0.23038 0.25217 0.26628 0.27570 0.28128 0.28365 0.29145 0.29396 0.30869 0.31230 0.31781 0.33676 0.34588 0.35245 0.36491 0.38173 0.38935 0.40276 0.44563 0.44937 0.47434 0.49231 0.62778 0.67174 0.69821 0.70856 0.76864 0.79508 0.81369 0.83727 0.85331 0.86850 0.89038 0.91410 0.91780 0.93674 0.94371 0.96104 0.97074 0.98247 1.00213 1.02482 1.05798 1.07748 1.08171 1.08551 1.09174 1.09606 1.09792 1.12132 1.16343 1.16959 1.20593 1.22954 1.27175 1.27752 1.35233 1.63451 1.66124 1.76982 1.80122 22.44495 22.47278 22.50594 22.52640 22.53820 22.62826 22.64058 41.49285 41.50812 41.54477 41.55560</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="142">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="142">-18.78412 -18.77540 -18.76841 -18.76699 -9.99274 -9.99044 -9.98645 -9.94757 -9.93380 -9.88622 -9.87828 -1.01036 -0.98021 -0.95156 -0.92227 -0.70432 -0.69535 -0.65747 -0.61451 -0.57237 -0.55646 -0.53770 -0.48355 -0.47443 -0.47203 -0.45541 -0.43866 -0.42896 -0.41601 -0.40298 -0.38480 -0.35912 -0.34690 -0.34024 -0.33614 -0.32762 -0.31498 -0.31265 -0.28572 -0.27501 -0.26868 -0.24648 -0.22665 -0.21571 -0.21225 0.05811 0.06868 0.06923 0.08931 0.09386 0.10114 0.10610 0.12087 0.12914 0.13074 0.14383 0.15526 0.15631 0.16568 0.17345 0.17606 0.17930 0.18221 0.18776 0.18959 0.19032 0.19895 0.20398 0.21152 0.21733 0.23038 0.25217 0.26628 0.27570 0.28128 0.28365 0.29145 0.29396 0.30869 0.31230 0.31781 0.33676 0.34588 0.35245 0.36491 0.38173 0.38935 0.40276 0.44563 0.44937 0.47434 0.49231 0.62778 0.67174 0.69821 0.70856 0.76864 0.79508 0.81369 0.83727 0.85331 0.86850 0.89038 0.91410 0.91780 0.93674 0.94371 0.96104 0.97074 0.98247 1.00213 1.02482 1.05798 1.07748 1.08171 1.08551 1.09174 1.09606 1.09792 1.12132 1.16343 1.16959 1.20593 1.22954 1.27175 1.27752 1.35233 1.63451 1.66124 1.76982 1.80122 22.44495 22.47278 22.50594 22.52640 22.53820 22.62826 22.64058 41.49285 41.50812 41.54477 41.55560</array>
                     <matrix cols="142"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4101 -0.6168 -3.0845</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1009 3.9018 0.1992 -3.4101 -0.6168 -3.0845</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.4950 18.3871 0.4661 -9.9280 -20.4110 8.2712 4.9584 5.8446 -9.9847 -3.7574</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2949.1285 -769.8603 -218.7662 -9.5336 18.9202 -27.0506 -21.2933 13.3627 3.4737 -588.2217 -513.9640 -173.1796 0.7784 -0.9774 4.8574</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>
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                                 y3="0.716543"
                                 z3="-0.948441">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 z3="1.039932">
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                           <atom elementType="O"
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                                 x3="-1.753508"
                                 y3="1.043402"
                                 z3="-0.635775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.302293"
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.32464"
                                 y3="-1.215813"
                                 z3="-0.064603">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="C"
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                                 z3="-0.843438">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.570546"
                                 y3="1.445569"
                                 z3="-0.905767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.303896"
                                 y3="2.721548"
                                 z3="-0.60028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.787588"
                                 y3="1.519478"
                                 z3="0.369802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.152691"
                                 y3="1.710307"
                                 z3="-1.420639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.52289"
                                 y3="-0.443458"
                                 z3="1.495129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.560493"
                                 y3="0.586409"
                                 z3="2.595763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.258702"
                                 y3="-1.559047"
                                 z3="0.199432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.258176"
                                 y3="-0.601505"
                                 z3="1.354972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.115361"
                                 y3="-2.131993"
                                 z3="0.526256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.464433"
                                 y3="-1.020982"
                                 z3="-0.735364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.175489"
                                 y3="-2.965795"
                                 z3="1.07089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.346428"
                                 y3="-1.740502"
                                 z3="0.48297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.361064"
                                 y3="-2.667794"
                                 z3="-0.68633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.56815"
                                 y3="-2.222167"
                                 z3="-1.534505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.836429"
                                 y3="-0.453035"
                                 z3="-1.435038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.476207"
                                 y3="-1.524695"
                                 z3="-0.15444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.0725</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16O4/c1-3-8-5-10-7-11-6-9-4-2/h3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:27OOOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3;s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.440010 0.000000 2.382376 4.122511 0.000000 3.464355 2.435444 5.287967 0.000000 1.458346 1.454847 3.658610 2.875249 0.000000 1.487114 3.070459 1.424325 4.651287 2.463524 0.000000 3.014125 1.475769 4.485076 1.441352 2.468777 3.823502 0.000000 2.970101 4.127246 1.479979 4.903335 4.089279 2.440603 4.030715 0.000000 3.405688 3.420442 5.028987 1.488887 3.379036 4.696975 2.469583 4.607602 0.000000 4.370463 5.645139 2.420132 6.250603 5.585824 3.725653 5.443553 1.526762 5.771789 0.000000 4.479186 4.546831 6.297846 2.424471 4.303603 5.899644 3.751518 6.019651 1.526710 7.124422 0.000000 2.042417 2.116532 4.416030 2.517591 1.102450 3.359161 2.707768 4.785531 2.891223 6.237271 3.482033 0.000000 2.133499 2.029138 4.038813 3.848756 1.105216 2.655248 3.359321 4.721209 4.457933 6.187572 5.271874 1.823690 0.000000 2.118279 2.631156 2.112776 4.603483 2.530571 1.113102 3.511218 2.682750 4.957918 4.023723 6.254550 3.592993 2.600064 0.000000 2.123160 3.810255 2.023345 5.487234 2.948239 1.104591 4.758936 3.352399 5.517926 4.428548 6.573099 3.767980 2.780363 1.837225 0.000000 2.838273 2.121290 3.784750 2.107649 2.851453 3.454488 1.110003 3.078136 2.505115 4.412688 3.995481 3.229598 3.802099 3.233850 4.505456 0.000000 4.022218 2.031800 5.314264 2.071114 3.331983 4.651267 1.100597 4.740442 3.302949 6.088494 4.461457 3.605408 4.043828 4.127368 5.584117 1.829930 0.000000 2.710300 3.852059 2.117288 4.099637 3.790163 2.777614 3.466501 1.107483 3.609414 2.188757 5.002219 4.272449 4.626525 3.128268 3.756663 2.469299 4.277060 0.000000 3.276347 3.754063 2.124301 4.813878 4.069770 2.631251 3.689405 1.112768 4.836815 2.193133 6.330645 4.894953 4.629244 2.385494 3.613809 2.789077 4.187235 1.803083 0.000000 4.037603 4.019607 5.216072 2.123552 4.200424 5.138248 2.801874 4.494619 1.110090 5.472779 2.182283 3.891846 5.301637 5.347030 6.063822 2.515121 3.461279 3.437933 4.707121 0.000000 2.511777 3.256588 4.107125 2.136063 2.849269 3.824492 2.670301 3.887861 1.108077 5.064645 2.194496 2.474706 3.920666 4.272116 4.584008 2.489003 3.699911 2.928963 4.289905 1.802703 0.000000 5.069041 6.036287 3.394179 6.375299 6.174936 4.583492 5.589544 2.174491 5.882449 1.105415 7.248945 6.774375 6.873485 4.747154 5.396273 4.496684 6.113340 2.532283 2.551869 5.383767 5.345441 0.000000 4.915557 6.131607 2.683675 7.059562 6.091480 3.965469 6.115743 2.178014 6.714036 1.103459 8.094452 6.862231 6.535199 4.145834 4.510464 5.139751 6.691048 3.106022 2.533475 6.473782 5.980648 1.793904 0.000000 4.546240 6.186068 2.657615 6.598738 5.897992 4.044721 5.986581 2.172441 5.901019 1.103561 7.113379 6.425627 6.518001 4.596139 4.600776 4.979109 6.751570 2.536498 3.106900 5.634597 5.099002 1.791945 1.788316 0.000000 4.922249 5.410020 6.513984 3.398730 5.020794 6.308066 4.610752 6.231070 2.172482 7.161751 1.105314 4.223509 5.997370 6.805162 6.943007 4.649312 5.383113 5.171534 6.702365 2.522987 2.550901 7.267581 8.181855 6.995141 0.000000 4.361303 4.460835 6.433056 2.692888 3.997078 5.841706 3.998730 6.394598 2.178400 7.597662 1.103845 3.003174 4.822197 6.227184 6.367873 4.423292 4.744226 5.463983 6.704506 3.102845 2.537414 7.858794 8.502674 7.567670 1.792121 0.000000 5.368345 5.013383 7.178898 2.656993 5.023121 6.755453 4.060250 6.770052 2.175481 7.870431 1.103626 4.222538 5.969718 6.984050 7.484036 4.418016 4.530095 5.745919 6.962939 2.530959 3.108373 7.882047 8.848262 7.938035 1.793214 1.788212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3481806 0.5415598 0.4708293</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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 4851 NPrTT= 24150 LenC2= 4564 LenP2D= 15322.</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= 142 RedAO= T EigKep= 6.54D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27.</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">-576.244700141539</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.299717297890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055017156351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.443893869438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144176571548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.449994414335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006100544897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.452985199939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002990785604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.453098443188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113243249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.453103959262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005516074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.453170190956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066231694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.453170130035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.453170366103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.453170381932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.453170382745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.453170382855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.453170382868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-576.453170383</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.745565183306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.692576548803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.703397866882e+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=53089613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80800 IEndB=       80800 NGot=   402653184 MDV=   351025604</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025604 LenY=   351004999</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=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.48635528e-01 -8.20555849e-01 5.92784428e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008698447 -0.021956093 -0.014944900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007250063 0.005971734 0.012256465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004339654 0.027195624 -0.011118069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000905526 0.024256056 -0.021493839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003589254 0.011148517 -0.022969478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023044175 0.010253517 0.012883283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002273244 0.000024810 0.015326915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001446321 -0.026050331 -0.001916745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009786955 -0.014996287 -0.001260519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006688055 0.003073458 -0.000198296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001967635 0.003519482 -0.005220219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000005030 -0.008715026 -0.004703653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555500 0.010557555 0.007883021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007841454 -0.002392816 0.009682435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006576851 0.007612484 -0.000571128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008965318 -0.009794191 -0.002793068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001392713 0.005734030 0.009641283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007584533 -0.001883073 -0.003898786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006689978 -0.002255316 0.011132619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003233065 -0.001375184 0.012022988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007287750 -0.009721412 0.002637437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001710341 -0.006692907 0.000852161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004288087 0.000627585 0.005094921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001002596 -0.000054476 -0.006186670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002819603 -0.006000183 0.001745637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002809145 -0.001858269 -0.005207112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004720507 0.003770709 0.001323316</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027195624</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009576313</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">1</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">-576.469315136604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469323133257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007996653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469323085979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469323167250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469323170339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469323171150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469323171179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469323171182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-576.469323171</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.737952782492e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.711321654905e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.803863834813e+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=53089613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80800 IEndB=       80800 NGot=   402653184 MDV=   351025604</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025604 LenY=   351004999</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=  10153 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"/>
                  </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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-18.773012 -18.772596 -18.771738 -18.770743 -9.990737 -9.989736 -9.989553 -9.947903 -9.945266 -9.889326 -9.888527 -0.981010 -0.959084 -0.928361 -0.896910 -0.699029 -0.692987 -0.645759 -0.607696 -0.568187 -0.549741 -0.537688 -0.471580 -0.460684 -0.453253 -0.445513 -0.429516 -0.420186 -0.408692 -0.401636 -0.380757 -0.350742 -0.342857 -0.340433 -0.337526 -0.321378 -0.318062 -0.308962 -0.279895 -0.275202 -0.269608 -0.240226 -0.227219 -0.219644 -0.216074 0.043661 0.056608 0.066795 0.068641 0.073122 0.094467 0.097980 0.109810 0.117430 0.119758 0.128149 0.141817 0.151195 0.154612 0.163659 0.170081 0.172913 0.175908 0.182433 0.186759 0.189337 0.193832 0.194764 0.202702 0.209569 0.216912 0.258792 0.267475 0.273212 0.280780 0.288250 0.292304 0.296241 0.308595 0.311497 0.322539 0.333096 0.350223 0.357023 0.367938 0.376410 0.378949 0.393422 0.411263 0.456638 0.476392 0.492904 0.620299 0.670495 0.683243 0.735130 0.761154 0.787503 0.798303 0.824297 0.841942 0.864575 0.871294 0.890149 0.909535 0.922111 0.937517 0.974527 0.977639 0.993011 1.035091 1.059279 1.066509 1.073448 1.077565 1.080237 1.101200 1.108478 1.127169 1.135847 1.163366 1.186070 1.232634 1.245614 1.252830 1.281943 1.344603 1.620971 1.665034 1.719384 1.801398 22.409172 22.464010 22.482782 22.512139 22.540546 22.623278 22.632573 41.486751 41.498729 41.527377 41.549656</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">29.117512 29.117468 29.117194 29.117879 15.960581 15.960693 15.960828 15.959988 15.959826 15.956568 15.956693 2.343099 2.449259 2.588653 2.775410 1.534534 1.542009 1.758509 1.755457 1.655452 1.522599 1.568795 1.526294 1.448933 1.315640 1.401096 1.284633 1.329631 1.089371 1.237323 1.436404 1.583219 1.178055 1.183056 1.412130 1.356547 1.159709 1.755064 2.130132 2.167962 2.122075 2.198854 2.302830 2.263425 2.336247 1.752914 1.639469 2.081019 1.951011 1.901696 1.264306 1.578667 1.376203 1.691647 1.460748 1.641351 1.373951 1.390534 1.220137 1.464468 1.210583 1.254670 1.148007 1.267992 1.319814 1.471690 1.441086 1.641712 1.460924 1.558945 1.582805 1.625101 1.438051 1.327628 1.700014 1.450421 1.389349 1.439919 1.736670 1.707294 1.736962 2.013800 1.915771 2.119081 1.907476 2.181493 1.929185 1.683880 2.007830 2.010930 2.158448 2.059700 2.189796 2.672637 2.473084 2.785888 2.619873 2.643383 2.763358 2.763363 2.845335 2.835966 2.811887 2.910682 2.739611 2.954623 3.042545 2.880236 2.960966 2.886288 2.726645 2.704506 2.639237 2.599146 2.613273 2.645597 2.731563 2.731188 2.783048 2.677343 2.776845 2.845806 2.915379 2.762232 2.732573 2.855574 2.791937 5.186171 5.026652 5.112193 5.177950 57.384675 57.390771 57.397373 57.405590 57.403617 57.382160 57.381283 105.846837 105.848301 105.849062 105.848980</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.737952782492D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2155.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T17:09:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.254151 -0.244239 -0.237319 -0.255570 -0.240877 -0.189236 -0.187179 -0.234961 -0.216464 -0.689828 -0.682182 0.255539 0.214601 0.200289 0.219848 0.199413 0.221469 0.223941 0.176592 0.190985 0.194069 0.205252 0.225114 0.233498 0.207332 0.231582 0.232481</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="40">-9.98974 -9.98955 -9.94790 -9.94527 -9.88933 -9.88853 -0.98101 -0.95908 -0.92836 -0.89691 -0.69903 -0.69299 -0.64576 -0.60770 -0.56819 -0.54974 -0.53769 -0.47158 -0.46068 -0.45325 -0.44551 -0.42952 -0.42019 -0.40869 -0.40164 -0.38076 -0.35074 -0.34286 -0.34043 -0.33753 -0.32138 -0.31806 -0.30896 -0.27989 -0.27520 -0.26961 -0.24023 -0.22722 -0.21964 -0.21607</array>
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                                rows="142">1.13243 0.85933 0.94658 0.90458 0.95985 1.16922 1.27593 0.15995 0.41024 0.46625 1.13243 0.85932 0.95107 0.88368 1.28383 1.10643 1.01764 0.46594 0.32996 0.21692 1.13239 0.85937 0.94968 0.88920 1.21564 1.02093 1.18020 0.42165 0.20175 0.37367 1.13240 0.85937 0.94632 0.90617 1.10991 1.13643 1.16337 0.33990 0.33872 0.33897 1.17454 0.81420 0.76820 0.56910 0.88925 0.89339 0.73703 0.15136 0.15767 0.08838 1.17453 0.81418 0.76635 0.57694 0.71216 0.80923 0.99499 0.05128 0.08917 0.19570 1.17455 0.81416 0.76930 0.56588 0.80303 0.81027 0.90046 0.11319 0.09557 0.14159 1.17444 0.81424 0.74838 0.59486 0.93698 0.82618 0.81121 0.13395 0.06414 0.11390 1.17444 0.81422 0.74747 0.61437 0.93717 0.79334 0.84320 0.12933 0.08940 0.11391 1.17422 0.81435 0.72645 0.68328 0.89394 0.89413 0.92940 0.16918 0.16996 0.22312 1.17423 0.81436 0.72757 0.67569 0.87883 0.92608 0.91192 0.14031 0.22144 0.19734 0.51476 0.24479 0.51740 0.26236 0.51352 0.28424 0.51724 0.25661 0.51797 0.28216 0.51746 0.25504 0.51555 0.27059 0.51465 0.29950 0.51630 0.28571 0.51327 0.24349 0.50779 0.28886 0.50898 0.26348 0.50821 0.25799 0.50750 0.28586 0.50877 0.26618 0.50849 0.26111</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.284365 -0.247213 -0.244475 -0.271568 -0.243105 -0.184525 -0.188005 -0.218266 -0.256854 -0.678035 -0.667763 0.240452 0.220240 0.202246 0.226153 0.199875 0.227504 0.213853 0.185846 0.197992 0.243240 0.203346 0.227540 0.233798 0.206640 0.225050 0.230401</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.74946284e-01 -4.99805502e-01 2.53803503e-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">-0.4447 -1.2704 0.6451</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4926</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.5811 -63.0945 -69.1662</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7526 -6.9155 -4.9667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.3005 5.1861 -0.8856 -3.7526 -6.9155 -4.9667</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.8084 25.7962 -0.2348 -11.9961 -0.0695 -5.4642 -1.4438 8.1997 -15.0556 2.1487</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2270.5469 -765.8662 -362.2544 -74.8618 -83.7628 -65.4984 -24.0573 -11.7401 1.4994 -470.0315 -434.7349 -192.9409 -9.6957 -10.6853 -19.8178</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">-576.4693232</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.07E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.742E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1973055,3.8557527,-0.6584473,-2.7899471,-5.1415119,-3.6925868</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H16O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1749463 -0.4998055 0.2538035</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="-0.33685219"
                        y3="0.71654315"
                        z3="-0.94844111">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000052072 0.000026046 0.000061499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012796 -0.000046630 0.000015305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000044658 -0.000017126 0.000012624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000037539 -0.000046568 -0.000043511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000031521 -0.000004991 -0.000059518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000103804 -0.000000004 -0.000045599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000070202 0.000067615 0.000026078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016638 0.000021260 -0.000019158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043083 0.000059295 0.000028580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026398 -0.000017485 -0.000025776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013153 0.000004427 0.000003916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000970 0.000003031 0.000003619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010182 0.000008553 0.000045392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006459 0.000010121 0.000024283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015335 -0.000011112 -0.000005556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003750 -0.000018055 -0.000003506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006025 -0.000000210 0.000005608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007639 -0.000000197 -0.000002748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000728 -0.000002267 0.000012185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013293 -0.000026185 0.000002864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000023162 -0.000013809 -0.000019876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000669 -0.000003819 0.000002695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002051 0.000006628 -0.000002000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007186 0.000000055 -0.000008993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006507 -0.000001904 -0.000006963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005417 0.000010137 -0.000001490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000323 -0.000006806 0.000000044</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.75499202"
                        y3="1.6153752"
                        z3="1.03993219"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.54650497"
                        y3="-0.13811503"
                        z3="-0.69802334"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.50226849"
                        y3="-0.07298445"
                        z3="0.87304027"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.61557708"
                        y3="1.67898798"
                        z3="-0.40682208"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.75350764"
                        y3="1.04340155"
                        z3="-0.6357748"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3022931"
                        y3="0.34472043"
                        z3="1.55353795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.26134929"
                        y3="-1.1211076"
                        z3="0.37097181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.32464045"
                        y3="-1.21581278"
                        z3="-0.06460346"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.35274365"
                        y3="-2.18682396"
                        z3="0.30686938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.62961928"
                        y3="-1.36172183"
                        z3="-0.84343791"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.57054571"
                        y3="1.44556921"
                        z3="-0.90576667"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.30389575"
                        y3="2.72154768"
                        z3="-0.60027985"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.78758782"
                        y3="1.51947826"
                        z3="0.36980215"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.15269119"
                        y3="1.71030656"
                        z3="-1.42063869"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.52288962"
                        y3="-0.44345794"
                        z3="1.49512869"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.56049343"
                        y3="0.58640922"
                        z3="2.59576286"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.25870187"
                        y3="-1.55904651"
                        z3="0.19943216"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.25817594"
                        y3="-0.60150515"
                        z3="1.35497214"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.11536119"
                        y3="-2.13199329"
                        z3="0.52625595"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46443347"
                        y3="-1.02098194"
                        z3="-0.73536428"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.17548923"
                        y3="-2.96579547"
                        z3="1.07089004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.34642766"
                        y3="-1.74050221"
                        z3="0.48296979"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.36106415"
                        y3="-2.66779392"
                        z3="-0.68633009"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.56815013"
                        y3="-2.22216726"
                        z3="-1.53450519"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.83642879"
                        y3="-0.45303474"
                        z3="-1.43503791"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.4762071"
                        y3="-1.52469515"
                        z3="-0.15443998"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.0725</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H16O4/c1-3-8-5-10-7-11-6-9-4-2/h3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:27OOOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3;s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138239</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H16O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.33685"
                        y3="0.71654"
                        z3="-0.94844"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.75499"
                        y3="1.61538"
                        z3="1.03993"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.54651"
                        y3="-0.13812"
                        z3="-0.69802"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.50227"
                        y3="-0.07298"
                        z3="0.87304"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.61558"
                        y3="1.67899"
                        z3="-0.40682"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.75351"
                        y3="1.0434"
                        z3="-0.63578"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.30229"
                        y3="0.34472"
                        z3="1.55354"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.26135"
                        y3="-1.12111"
                        z3="0.37097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.32464"
                        y3="-1.21581"
                        z3="-0.0646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.35274"
                        y3="-2.18682"
                        z3="0.30687"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.62962"
                        y3="-1.36172"
                        z3="-0.84344"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.57055"
                        y3="1.44557"
                        z3="-0.90577"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.3039"
                        y3="2.72155"
                        z3="-0.60028"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.78759"
                        y3="1.51948"
                        z3="0.3698"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.15269"
                        y3="1.71031"
                        z3="-1.42064"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.52289"
                        y3="-0.44346"
                        z3="1.49513"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.56049"
                        y3="0.58641"
                        z3="2.59576"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2587"
                        y3="-1.55905"
                        z3="0.19943"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.25818"
                        y3="-0.60151"
                        z3="1.35497"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.11536"
                        y3="-2.13199"
                        z3="0.52626"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.46443"
                        y3="-1.02098"
                        z3="-0.73536"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.17549"
                        y3="-2.9658"
                        z3="1.07089"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.34643"
                        y3="-1.7405"
                        z3="0.48297"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.36106"
                        y3="-2.66779"
                        z3="-0.68633"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.56815"
                        y3="-2.22217"
                        z3="-1.53451"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.83643"
                        y3="-0.45304"
                        z3="-1.43504"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.47621"
                        y3="-1.5247"
                        z3="-0.15444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
               </bondArray>
               <formula concise="C 7 H 16 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.0725</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/C7H16O4/c1-3-8-5-10-7-11-6-9-4-2/h3-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:27OOOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3;s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/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-7485.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=000138239-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000138239</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000161 0.000046 0.077086 0.033271</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">-7.443179e-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">680.6706751706</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-0.336852"
                                 y3="0.716543"
                                 z3="-0.948441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.754992"
                                 y3="1.615375"
                                 z3="1.039932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.546505"
                                 y3="-0.138115"
                                 z3="-0.698023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.502268"
                                 y3="-0.072984"
                                 z3="0.87304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.615577"
                                 y3="1.678988"
                                 z3="-0.406822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.753508"
                                 y3="1.043402"
                                 z3="-0.635775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.302293"
                                 y3="0.34472"
                                 z3="1.553538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.261349"
                                 y3="-1.121108"
                                 z3="0.370972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.32464"
                                 y3="-1.215813"
                                 z3="-0.064603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.352744"
                                 y3="-2.186824"
                                 z3="0.306869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.629619"
                                 y3="-1.361722"
                                 z3="-0.843438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.570546"
                                 y3="1.445569"
                                 z3="-0.905767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.303896"
                                 y3="2.721548"
                                 z3="-0.60028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.787588"
                                 y3="1.519478"
                                 z3="0.369802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.152691"
                                 y3="1.710307"
                                 z3="-1.420639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.52289"
                                 y3="-0.443458"
                                 z3="1.495129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.560493"
                                 y3="0.586409"
                                 z3="2.595763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.258702"
                                 y3="-1.559047"
                                 z3="0.199432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.258176"
                                 y3="-0.601505"
                                 z3="1.354972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.115361"
                                 y3="-2.131993"
                                 z3="0.526256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.464433"
                                 y3="-1.020982"
                                 z3="-0.735364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.175489"
                                 y3="-2.965795"
                                 z3="1.07089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.346428"
                                 y3="-1.740502"
                                 z3="0.48297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.361064"
                                 y3="-2.667794"
                                 z3="-0.68633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.56815"
                                 y3="-2.222167"
                                 z3="-1.534505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.836429"
                                 y3="-0.453035"
                                 z3="-1.435038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.476207"
                                 y3="-1.524695"
                                 z3="-0.15444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.0725</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16O4/c1-3-8-5-10-7-11-6-9-4-2/h3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:27OOOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3;s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.440010 0.000000 2.382376 4.122511 0.000000 3.464354 2.435443 5.287967 0.000000 1.458346 1.454847 3.658610 2.875249 0.000000 1.487115 3.070459 1.424325 4.651287 2.463524 0.000000 3.014125 1.475769 4.485076 1.441352 2.468777 3.823502 0.000000 2.970101 4.127246 1.479980 4.903334 4.089279 2.440604 4.030714 0.000000 3.405688 3.420441 5.028987 1.488887 3.379036 4.696976 2.469582 4.607601 0.000000 4.370463 5.645139 2.420132 6.250603 5.585824 3.725653 5.443553 1.526762 5.771789 0.000000 4.479186 4.546831 6.297846 2.424472 4.303603 5.899644 3.751518 6.019650 1.526710 7.124422 0.000000 2.042417 2.116532 4.416030 2.517591 1.102450 3.359162 2.707768 4.785532 2.891223 6.237271 3.482032 0.000000 2.133499 2.029138 4.038813 3.848756 1.105216 2.655249 3.359321 4.721209 4.457933 6.187572 5.271874 1.823690 0.000000 2.118279 2.631156 2.112775 4.603482 2.530571 1.113101 3.511218 2.682750 4.957917 4.023723 6.254550 3.592994 2.600065 0.000000 2.123160 3.810255 2.023346 5.487234 2.948239 1.104591 4.758936 3.352400 5.517926 4.428548 6.573099 3.767980 2.780363 1.837225 0.000000 2.838273 2.121289 3.784750 2.107649 2.851453 3.454489 1.110002 3.078137 2.505115 4.412689 3.995481 3.229599 3.802099 3.233850 4.505457 0.000000 4.022218 2.031800 5.314263 2.071114 3.331983 4.651267 1.100597 4.740441 3.302949 6.088494 4.461457 3.605408 4.043828 4.127368 5.584117 1.829929 0.000000 2.710301 3.852059 2.117288 4.099637 3.790163 2.777615 3.466501 1.107483 3.609413 2.188757 5.002219 4.272450 4.626526 3.128268 3.756664 2.469299 4.277060 0.000000 3.276347 3.754063 2.124300 4.813878 4.069769 2.631251 3.689405 1.112768 4.836814 2.193134 6.330645 4.894953 4.629244 2.385494 3.613809 2.789077 4.187235 1.803083 0.000000 4.037603 4.019606 5.216072 2.123552 4.200424 5.138248 2.801874 4.494618 1.110089 5.472779 2.182282 3.891846 5.301636 5.347030 6.063822 2.515120 3.461278 3.437933 4.707121 0.000000 2.511777 3.256587 4.107125 2.136063 2.849269 3.824493 2.670300 3.887860 1.108077 5.064645 2.194496 2.474706 3.920666 4.272115 4.584008 2.489003 3.699911 2.928963 4.289905 1.802703 0.000000 5.069040 6.036287 3.394179 6.375298 6.174935 4.583492 5.589543 2.174490 5.882449 1.105415 7.248945 6.774375 6.873485 4.747154 5.396273 4.496684 6.113339 2.532282 2.551869 5.383767 5.345440 0.000000 4.915558 6.131607 2.683675 7.059561 6.091481 3.965469 6.115743 2.178014 6.714036 1.103459 8.094452 6.862231 6.535200 4.145834 4.510465 5.139752 6.691048 3.106022 2.533475 6.473782 5.980648 1.793904 0.000000 4.546240 6.186068 2.657615 6.598737 5.897992 4.044721 5.986581 2.172441 5.901019 1.103560 7.113379 6.425627 6.518002 4.596138 4.600776 4.979110 6.751570 2.536498 3.106900 5.634597 5.099001 1.791944 1.788316 0.000000 4.922248 5.410020 6.513983 3.398730 5.020793 6.308066 4.610751 6.231070 2.172482 7.161751 1.105313 4.223508 5.997370 6.805161 6.943006 4.649311 5.383112 5.171534 6.702365 2.522987 2.550901 7.267581 8.181855 6.995141 0.000000 4.361303 4.460835 6.433056 2.692888 3.997079 5.841707 3.998730 6.394599 2.178400 7.597662 1.103845 3.003173 4.822197 6.227184 6.367874 4.423292 4.744227 5.463983 6.704507 3.102845 2.537415 7.858793 8.502675 7.567670 1.792120 0.000000 5.368344 5.013383 7.178898 2.656994 5.023121 6.755454 4.060250 6.770052 2.175481 7.870432 1.103626 4.222538 5.969718 6.984049 7.484035 4.418016 4.530095 5.745919 6.962939 2.530959 3.108373 7.882046 8.848263 7.938035 1.793213 1.788212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H16O4</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="0.38605"
                                 y3="-0.847771"
                                 z3="-0.986224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.846496"
                                 y3="-1.661885"
                                 z3="0.955862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.645722"
                                 y3="-0.171954"
                                 z3="-0.650258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.447016"
                                 y3="0.160338"
                                 z3="0.734009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.659093"
                                 y3="-1.732837"
                                 z3="-0.485119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.759777"
                                 y3="-1.286893"
                                 z3="-0.623517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.309961"
                                 y3="-0.353028"
                                 z3="1.45585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.400023"
                                 y3="0.82797"
                                 z3="0.412815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.144736"
                                 y3="1.287733"
                                 z3="-0.190325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.574107"
                                 y3="1.803775"
                                 z3="0.394554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.404302"
                                 y3="1.538746"
                                 z3="-1.015751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.573416"
                                 y3="-1.423079"
                                 z3="-1.017527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.424111"
                                 y3="-2.796386"
                                 z3="-0.672603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.718746"
                                 y3="-1.766627"
                                 z3="0.38006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.133609"
                                 y3="-1.981481"
                                 z3="-1.396769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.46889"
                                 y3="0.370887"
                                 z3="1.430333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.624924"
                                 y3="-0.575988"
                                 z3="2.486578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.442299"
                                 y3="1.344589"
                                 z3="0.206935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.319228"
                                 y3="0.307859"
                                 z3="1.393228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.885491"
                                 y3="2.182947"
                                 z3="0.412735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.278442"
                                 y3="1.026825"
                                 z3="-0.830089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.431009"
                                 y3="2.592496"
                                 z3="1.155728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.522068"
                                 y3="1.2795"
                                 z3="0.604618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.657306"
                                 y3="2.284989"
                                 z3="-0.59507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.249256"
                                 y3="2.393274"
                                 z3="-1.699461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.660466"
                                 y3="0.650806"
                                 z3="-1.619421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.260231"
                                 y3="1.76677"
                                 z3="-0.357434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 16 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">148.0725</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H16O4/c1-3-8-5-10-7-11-6-9-4-2/h3-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:27OOOOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1s3;s2s4;s3;s4;s8;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3481806 0.5415599 0.4708294</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= 4851 NPrTT= 24150 LenC2= 4564 LenP2D= 15322.</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= 142 RedAO= T EigKep= 6.54D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27.</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">-576.272918155518</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.320674386080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047756230562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.458976341338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138301955258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.465874954505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006898613167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469076239515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003201285011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469252521833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176282318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469260874729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008352895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469262312817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001438088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469329292219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066979403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469329367828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469329397264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469329431749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469329433218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469329433260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.469329433264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-576.469329433</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.737952024640e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.711321594522e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.803863874542e+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=53089853.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81040 IEndB=       81040 NGot=   939524096 MDV=   887896276</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896276 LenY=   887875671</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=  10153 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523680 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=53016718.</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= 10153 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 5.20D-15 1.19D-09 XBig12= 7.83D+01 1.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 5.20D-15 1.19D-09 XBig12= 1.46D+01 6.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 5.20D-15 1.19D-09 XBig12= 5.11D-02 3.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 5.20D-15 1.19D-09 XBig12= 8.69D-06 2.53D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 4 Test12= 5.20D-15 1.19D-09 XBig12= 3.94D-10 2.82D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.20D-15 1.19D-09 XBig12= 4.23D-14 2.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 363 with 84 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 93.00 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">102.583 -0.086 93.917 1.548 1.752 82.492</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">140.653 -0.318 140.900 -2.673 -1.167 132.919</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">PT913S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T17:13:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.77301 -18.77260 -18.77174 -18.77075 -9.99074 -9.98974 -9.98955 -9.94790 -9.94527 -9.88932 -9.88853 -0.98101 -0.95908 -0.92836 -0.89691 -0.69903 -0.69299 -0.64576 -0.60770 -0.56819 -0.54974 -0.53769 -0.47158 -0.46068 -0.45325 -0.44551 -0.42952 -0.42019 -0.40869 -0.40164 -0.38076 -0.35074 -0.34286 -0.34043 -0.33752 -0.32138 -0.31806 -0.30896 -0.27989 -0.27520 -0.26961 -0.24022 -0.22722 -0.21964 -0.21607</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">0.04366 0.05662 0.06680 0.06865 0.07312 0.09447 0.09798 0.10981 0.11743 0.11976 0.12815 0.14182 0.15120 0.15461 0.16366 0.17008 0.17291 0.17591 0.18243 0.18676 0.18934 0.19383 0.19477 0.20270 0.20957 0.21692 0.25880 0.26749 0.27321 0.28079 0.28825 0.29231 0.29624 0.30859 0.31151 0.32253 0.33311 0.35022 0.35702 0.36795 0.37642 0.37895 0.39343 0.41127 0.45663 0.47639 0.49291 0.62030 0.67050 0.68324 0.73513 0.76113 0.78749 0.79831 0.82430 0.84194 0.86458 0.87130 0.89016 0.90953 0.92211 0.93752 0.97452 0.97763 0.99301 1.03509 1.05927 1.06651 1.07345 1.07757 1.08024 1.10120 1.10846 1.12717 1.13585 1.16337 1.18608 1.23264 1.24561 1.25283 1.28194 1.34459 1.62096 1.66504 1.71939 1.80140 22.40917 22.46401 22.48278 22.51213 22.54054 22.62328 22.63257 41.48675 41.49873 41.52738 41.54966</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.284392 -0.247225 -0.244491 -0.271557 -0.243170 -0.184394 -0.187971 -0.218275 -0.256951 -0.677997 -0.667753 0.240489 0.220249 0.202202 0.226135 0.199881 0.227495 0.213850 0.185819 0.198011 0.243274 0.203343 0.227535 0.233793 0.206641 0.225049 0.230407</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.284392 -0.247225 -0.244491 -0.271557 0.217568 0.243944 0.239406 0.181394 0.184335 -0.013326 -0.005655</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.04520441e-01 4.83647106e-01 2.62785669e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.02582774e+02 -8.55160847e-02 9.39168379e+01 1.54817420e+00 1.75199818e+00 8.24920439e+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">-13.6251 -2.7036 0.0007 0.0008 0.0010 10.3759 25.2198 35.5475 44.0000</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">22.4481 34.4525 43.6651 67.9511 73.4670 102.6813 133.6198 171.7917 196.0796 230.1154 241.1079 279.6716 289.7749 331.0049 340.7159 404.3912 488.5958 551.7278 601.6210 796.7007 801.2076 813.8074 814.7364 825.8549 844.0059 890.1923 990.0220 1012.1536 1018.6934 1035.9445 1060.5381 1082.6425 1095.8859 1114.3005 1129.6398 1138.7596 1140.2981 1146.6502 1237.6165 1239.8191 1248.3034 1255.1450 1259.3595 1356.2242 1364.2991 1365.1371 1389.1365 1394.6041 1398.4789 1399.7922 1454.4326 1458.1232 1459.6462 1463.2858 1464.2856 1479.7598 1480.3930 1492.8909 1501.4232 2931.1371 2939.2642 2954.0933 2965.5251 2994.1380 2995.4988 3013.4130 3016.4679 3021.4659 3054.1575 3091.5032 3092.8109 3094.4811 3100.5104 3101.0220 3103.3092</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.4744 4.1209 2.6222 1.9048 3.4098 2.4928 2.5436 4.8345 3.9189 1.2315 1.3108 2.2547 2.1723 3.2961 2.6805 3.2595 4.9400 3.5399 5.1050 3.1437 2.9334 1.1274 1.1047 4.6176 5.3338 8.7660 4.4869 3.0370 2.6771 2.0900 2.1526 2.4782 2.8099 2.3218 1.9028 1.5982 1.4953 2.0098 1.0905 1.1392 1.1313 1.0954 1.1343 1.2633 1.1590 1.2049 1.1783 1.1810 1.2712 1.2620 1.0896 1.0429 1.0407 1.0898 1.0834 1.0493 1.0470 1.0813 1.0814 1.0620 1.0618 1.0596 1.0630 1.0360 1.0361 1.0579 1.0984 1.1055 1.1018 1.0991 1.0988 1.1100 1.1011 1.1012 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0010 0.0029 0.0029 0.0052 0.0108 0.0155 0.0268 0.0841 0.0888 0.0384 0.0449 0.1039 0.1075 0.2128 0.1833 0.3141 0.6948 0.6349 1.0887 1.1757 1.1095 0.4399 0.4320 1.8556 2.2386 4.0928 2.5911 1.8331 1.6368 1.3215 1.4265 1.7114 1.9882 1.6985 1.4306 1.2211 1.1455 1.5569 0.9842 1.0317 1.0387 1.0168 1.0599 1.3691 1.2710 1.3229 1.3396 1.3534 1.4648 1.4570 1.3580 1.3064 1.3064 1.3748 1.3687 1.3537 1.3520 1.4199 1.4363 5.3759 5.4045 5.4479 5.5079 5.4721 5.4777 5.6601 5.8885 5.9463 6.0554 6.1888 6.1928 6.2624 6.2366 6.2389 6.2485</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.6574 0.4408 0.5136 0.4443 2.3734 8.6665 5.8987 18.9218 3.3475 2.3676 0.7306 15.4467 7.9690 0.8255 5.3596 15.3381 6.7051 6.0460 12.7315 37.1607 4.8005 10.4586 2.9023 49.4107 140.4274 340.8551 100.8780 55.3739 50.6152 77.9896 61.3675 35.6694 75.5075 33.4689 13.9661 3.1605 8.8723 50.3802 7.2063 7.6987 2.5189 7.3668 0.3637 6.5932 4.4428 7.7263 11.8307 24.3585 10.8173 11.7539 1.1519 6.4782 11.2432 1.9679 11.3877 7.6096 8.3377 5.5085 4.0591 54.7670 58.1744 14.0377 108.7434 22.4839 23.0658 59.8776 38.5166 23.9145 47.1842 30.2803 31.3996 22.2887 18.9214 49.1981 41.8500</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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