<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220092</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.15881"
                        y3="-1.81276"
                        z3="-1.74542"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.93083"
                        y3="2.45354"
                        z3="-0.96237"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.63589"
                        y3="0.90393"
                        z3="0.49031"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.23048"
                        y3="1.83927"
                        z3="-0.43475"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28426"
                        y3="-0.98733"
                        z3="0.46731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88125"
                        y3="-0.01925"
                        z3="0.78091"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.49109"
                        y3="-0.28137"
                        z3="-0.1938"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73046"
                        y3="-1.6813"
                        z3="1.7597"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26322"
                        y3="-2.02178"
                        z3="-0.55617"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.35556"
                        y3="0.79146"
                        z3="-0.42786"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04492"
                        y3="0.8897"
                        z3="0.62873"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.9596"
                        y3="-3.24125"
                        z3="-0.0368"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.7396"
                        y3="1.31945"
                        z3="-0.2057"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.26188"
                        y3="1.41743"
                        z3="0.03302"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.73726"
                        y3="-0.59567"
                        z3="1.19959"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.58015"
                        y3="0.66877"
                        z3="1.59611"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.29395"
                        y3="-1.02754"
                        z3="-0.37137"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.20567"
                        y3="0.06902"
                        z3="-1.21092"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.1043"
                        y3="-2.14848"
                        z3="2.29489"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.47661"
                        y3="-2.46083"
                        z3="1.5638"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.19241"
                        y3="-0.96913"
                        z3="2.45616"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.35585"
                        y3="0.17245"
                        z3="-1.36145"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.65527"
                        y3="1.62387"
                        z3="-0.66124"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.28727"
                        y3="1.70418"
                        z3="0.71103"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.25398"
                        y3="0.56418"
                        z3="1.67635"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.25742"
                        y3="-3.94427"
                        z3="0.43184"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.45471"
                        y3="-3.7878"
                        z3="-0.85651"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.73135"
                        y3="-3.00107"
                        z3="0.70614"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.84772"
                        y3="2.82898"
                        z3="-0.87194"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C10H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H15NO3/c1-8(12)10(2,5-3-7-11)6-4-9(13)14/h13H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,10,7,6,14,9,13,5,4,1,2,3/CRV:7.2,8.3,9.3,11.1,12.1,14.1/rA:29O1OO1N1CCCCC3CCCC3C2HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s5;s6;s7;s9;s2s3s10;s4s11;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s12;s2;/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-13071.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=000220092.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220092</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 12 12 12 12 12 12 12 12 12 12 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="29">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="28">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 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 13 29 13 14 6 7 8 9 10 15 16 11 17 18 19 20 21 12 13 22 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.212 1.3767 0.9949 1.2085 1.1554 1.5472 1.5466 1.5333 1.5548 1.5308 1.1137 1.1084 1.5345 1.1104 1.113 1.0961 1.0967 1.098 1.4973 1.4979 1.1202 1.1126 1.4541 1.1154 1.1168 1.0986 1.1026 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">13 6 6 6 7 7 8 5 5 5 10 10 15 5 5 5 11 11 17 5 5 5 19 19 20 1 1 5 6 6 6 13 13 22 7 7 7 14 14 24 9 9 9 26 26 27 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">29 7 8 9 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 5 12 12 13 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 3 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">112.8877 112.8826 109.3637 106.5267 109.8658 107.2829 110.8667 113.8735 109.3505 109.4395 109.4395 109.6445 104.6895 113.6323 109.0163 109.5256 109.7312 110.0084 104.5266 112.5089 111.6623 111.316 107.6011 106.6863 106.7434 120.0562 121.393 118.511 110.8463 111.4408 111.5219 108.5517 110.4247 103.8145 111.0661 110.5882 110.3618 109.4934 109.4768 105.7105 111.832 110.7738 112.5515 106.6746 107.4958 107.2106 119.7869 109.7069 130.5046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.2271</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7359</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">29 29 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 5 5 5 6 6 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">3 10 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 1 12 1 12 1 12 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-1.3749 178.2164 54.0271 176.7904 -69.0704 176.6623 -60.5743 53.5648 -63.4631 59.3003 173.4394 56.1508 178.8745 -67.3148 -66.2035 56.5202 170.3308 173.1951 -64.0812 49.7295 52.3084 173.4256 -67.3832 176.726 -62.1568 57.0344 -64.8629 56.2543 175.4455 90.925 -86.8123 -30.2129 152.0498 -150.178 32.0848 159.9156 38.898 -76.6094 37.201 -83.8166 160.676 -77.0988 161.8836 46.3762 173.7191 -64.499 52.1129 51.3896 173.1715 -70.2166 -63.0791 58.7028 175.3147 110.7052 -8.1482 -128.1606 -71.5891 169.5575 49.545 154.3825 -26.0841 -82.9083 96.6252 30.2789 -150.1876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 33235 LenC2= 6090 LenP2D= 20667.</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= 170 RedAO= T EigKep= 2.17D-03 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 17 out of a maximum of 154</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="81">0.00057 0.00117 0.00291 0.00303 0.00362 0.00423 0.00633 0.00807 0.01999 0.02885 0.03448 0.03723 0.03748 0.04543 0.04606 0.04683 0.04751 0.04942 0.05318 0.05360 0.05496 0.05614 0.05861 0.06131 0.07086 0.07392 0.07497 0.08018 0.08636 0.08813 0.09750 0.12455 0.12659 0.13146 0.14907 0.15622 0.15924 0.15988 0.16004 0.16038 0.16105 0.16261 0.16300 0.16598 0.17019 0.21959 0.22079 0.22314 0.23107 0.24088 0.24871 0.25022 0.27090 0.27935 0.28645 0.29069 0.29710 0.31395 0.31562 0.31789 0.32057 0.32188 0.32252 0.32312 0.32540 0.32579 0.32737 0.33173 0.33492 0.33839 0.33884 0.33971 0.34093 0.34840 0.37060 0.40774 0.48542 0.49915 0.83725 1.00516 1.27021</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.62961827D-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">0.00101203 0.00000076</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000051 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">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 R27 R28 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 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.38426 2.64706 1.88241 2.36474 2.25506 2.97211 2.94678 2.93163 2.94750 2.91711 2.09032 2.09307 2.93708 2.09060 2.08384 2.08562 2.08913 2.08867 2.87930 2.86743 2.09537 2.08648 2.78415 2.09147 2.09062 2.09079 2.08012 2.08852 1.90917 1.95728 1.89357 1.85234 1.93642 1.88485 1.93809 2.00855 1.91171 1.89024 1.89544 1.91172 1.83866 1.99322 1.89710 1.90764 1.89960 1.91412 1.84635 1.95243 1.94444 1.93145 1.88835 1.86216 1.88156 2.10531 2.10110 2.07604 1.95210 1.93601 1.96804 1.87021 1.88940 1.84216 1.95439 1.93409 1.93651 1.88626 1.88434 1.86493 1.92510 1.90702 1.95202 1.89860 1.86656 1.91358 2.12937 1.93794 2.21570 3.13442 3.14307 -0.02619 3.09701 0.90388 3.04480 -1.24169 3.04885 -1.09343 0.90327 -1.15042 0.99049 2.98718 1.01961 -3.13906 -1.13168 -1.10096 1.02356 3.03093 3.05445 -1.10422 0.90316 1.00997 3.12611 -1.06395 -3.11569 -0.99955 1.09357 -1.01931 1.09683 -3.09323 1.65946 -1.44102 -0.44246 2.74024 -2.56921 0.61349 2.85050 0.76358 -1.29835 0.70091 -1.38602 2.83524 -1.29862 2.89764 0.83571 -3.14147 -1.03390 1.03492 1.01858 3.12614 -1.08822 -0.99368 1.11388 -3.10048 1.94089 -0.14536 -2.26732 -1.24171 2.95522 0.83327 2.81614 -0.34497 -1.34181 1.78026 0.63745 -2.52365</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">0.00001 -0.00005 -0.00002 -0.00003 -0.00007 -0.00004 -0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">-0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 0.00001 -0.00002 -0.00005 0.00004 -0.00003 0.00005 0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00005 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00003 -0.00003 -0.00010 0.00000 0.00001 0.00009 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00010 -0.00001 -0.00004 0.00001 0.00000 -0.00005 0.00000 0.00003 -0.00003 -0.00006 -0.00015 0.00001 -0.00021 -0.00054 -0.00054 -0.00051 -0.00050 -0.00050 -0.00047 -0.00048 -0.00048 -0.00045 -0.00041 -0.00036 -0.00038 -0.00042 -0.00037 -0.00039 -0.00048 -0.00043 -0.00045 0.00009 0.00007 0.00007 0.00011 0.00009 0.00009 0.00013 0.00011 0.00011 0.00009 0.00011 0.00012 0.00014 0.00007 0.00009 -0.00024 -0.00017 -0.00014 -0.00022 -0.00015 -0.00012 -0.00027 -0.00020 -0.00017 0.00006 0.00006 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00044 0.00037 0.00047 0.00042 0.00036 0.00045 -0.00128 -0.00151 -0.00141 -0.00164 -0.00132 -0.00155</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">0.00005 -0.00006 -0.00002 0.00001 -0.00003 -0.00004 -0.00010 0.00010 -0.00011 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00006 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00008 -0.00021 -0.00006 0.00023 -0.00003 0.00008 0.00000 -0.00011 0.00004 -0.00004 0.00011 -0.00005 0.00008 -0.00006 0.00002 0.00001 0.00016 -0.00006 -0.00006 -0.00006 -0.00008 0.00004 0.00004 0.00001 0.00005 0.00006 -0.00018 0.00012 0.00005 0.00001 -0.00012 0.00008 0.00006 -0.00008 -0.00006 0.00004 -0.00001 -0.00002 0.00007 -0.00002 0.00014 -0.00010 0.00005 -0.00005 0.00002 -0.00007 0.00005 -0.00001 -0.00005 0.00005 -0.00018 0.00011 -0.00014 0.00065 0.00074 0.00083 0.00044 0.00053 0.00062 0.00053 0.00061 0.00070 -0.00093 -0.00076 -0.00082 -0.00069 -0.00051 -0.00058 -0.00072 -0.00054 -0.00061 0.00058 0.00054 0.00057 0.00026 0.00022 0.00025 0.00035 0.00030 0.00033 -0.00089 -0.00079 -0.00081 -0.00072 -0.00083 -0.00073 0.00008 -0.00006 0.00011 0.00003 -0.00011 0.00006 -0.00009 -0.00023 -0.00007 -0.00098 -0.00102 -0.00102 -0.00108 -0.00111 -0.00112 -0.00106 -0.00109 -0.00110 -0.00007 -0.00003 0.00009 -0.00016 -0.00012 0.00000 0.00016 -0.00010 0.00026 0.00000 0.00024 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">0.00004 -0.00009 -0.00003 0.00000 -0.00005 -0.00004 -0.00010 0.00008 -0.00016 0.00003 0.00000 -0.00001 -0.00005 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00004 0.00002 0.00013 -0.00020 -0.00008 0.00018 0.00001 0.00006 0.00004 -0.00008 0.00000 -0.00006 0.00011 -0.00008 0.00013 -0.00004 0.00004 -0.00001 0.00017 -0.00008 -0.00008 -0.00006 -0.00008 0.00006 0.00003 0.00002 0.00004 0.00001 -0.00016 0.00014 0.00002 -0.00008 -0.00012 0.00009 0.00015 -0.00005 -0.00007 0.00003 -0.00001 -0.00001 0.00010 -0.00003 0.00023 -0.00011 0.00001 -0.00004 0.00002 -0.00012 0.00005 0.00002 -0.00009 -0.00001 -0.00033 0.00012 -0.00035 0.00011 0.00020 0.00032 -0.00006 0.00003 0.00015 0.00004 0.00013 0.00025 -0.00134 -0.00111 -0.00120 -0.00111 -0.00088 -0.00096 -0.00120 -0.00097 -0.00106 0.00067 0.00060 0.00064 0.00037 0.00030 0.00034 0.00047 0.00041 0.00045 -0.00080 -0.00068 -0.00069 -0.00057 -0.00076 -0.00065 -0.00015 -0.00023 -0.00003 -0.00019 -0.00026 -0.00006 -0.00036 -0.00043 -0.00024 -0.00092 -0.00096 -0.00099 -0.00108 -0.00112 -0.00115 -0.00103 -0.00107 -0.00110 0.00037 0.00034 0.00056 0.00026 0.00023 0.00045 -0.00111 -0.00161 -0.00114 -0.00164 -0.00108 -0.00158</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.38430 2.64697 1.88239 2.36474 2.25501 2.97207 2.94668 2.93172 2.94734 2.91714 2.09031 2.09307 2.93703 2.09061 2.08387 2.08562 2.08914 2.08867 2.87930 2.86735 2.09538 2.08650 2.78412 2.09151 2.09060 2.09076 2.08016 2.08854 1.90931 1.95708 1.89349 1.85252 1.93643 1.88491 1.93813 2.00846 1.91171 1.89017 1.89556 1.91164 1.83879 1.99317 1.89714 1.90763 1.89977 1.91404 1.84626 1.95237 1.94436 1.93151 1.88838 1.86218 1.88160 2.10532 2.10094 2.07618 1.95212 1.93593 1.96791 1.87030 1.88955 1.84211 1.95432 1.93411 1.93650 1.88625 1.88444 1.86490 1.92534 1.90691 1.95203 1.89856 1.86659 1.91347 2.12943 1.93796 2.21562 3.13441 3.14274 -0.02607 3.09666 0.90399 3.04500 -1.24137 3.04878 -1.09340 0.90342 -1.15038 0.99062 2.98744 1.01827 -3.14018 -1.13288 -1.10207 1.02268 3.02997 3.05325 -1.10520 0.90210 1.01064 3.12672 -1.06330 -3.11533 -0.99925 1.09392 -1.01884 1.09724 -3.09278 1.65866 -1.44171 -0.44315 2.73967 -2.56998 0.61284 2.85035 0.76335 -1.29838 0.70072 -1.38628 2.83517 -1.29898 2.89721 0.83548 3.14080 -1.03486 1.03393 1.01751 3.12503 -1.08936 -0.99471 1.11281 -3.10158 1.94126 -0.14501 -2.26675 -1.24145 2.95546 0.83372 2.81503 -0.34658 -1.34296 1.77862 0.63637 -2.52523</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">0.000069 0.000016 0.004880 0.001012</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">-1.106429e-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="28">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 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 13 29 13 14 6 7 8 9 10 15 16 11 17 18 19 20 21 12 13 22 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2617 1.4008 0.9961 1.2514 1.1933 1.5728 1.5594 1.5514 1.5598 1.5437 1.1061 1.1076 1.5542 1.1063 1.1027 1.1037 1.1055 1.1053 1.5237 1.5174 1.1088 1.1041 1.4733 1.1068 1.1063 1.1064 1.1008 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-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 =   -0.0001|-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="49">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 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">13 6 6 6 7 7 8 5 5 5 10 10 15 5 5 5 11 11 17 5 5 5 19 19 20 1 1 5 6 6 6 13 13 22 7 7 7 14 14 24 9 9 9 26 26 27 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">29 7 8 9 8 9 9 10 15 16 15 16 16 11 17 18 17 18 18 19 20 21 20 21 21 5 12 12 13 22 23 22 23 23 14 24 25 24 25 25 26 27 28 27 28 28 3 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">109.3876 112.1438 108.4936 106.1311 110.9488 107.9942 111.0442 115.0813 109.5329 108.3025 108.6009 109.5336 105.3473 114.2029 108.6958 109.2998 108.8389 109.6712 105.788 111.8659 111.408 110.6638 108.1945 106.6939 107.8057 120.6252 120.3843 118.9482 111.8471 110.9253 112.7601 107.1549 108.2545 105.5478 111.9783 110.815 110.9536 108.0745 107.9646 106.8527 110.3003 109.2642 111.8427 108.7818 106.9462 109.6402 122.0041 111.0359 126.9504</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.5889</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">29 29 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 5 5 5 6 6 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">3 10 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 19 20 21 19 20 21 19 20 21 1 12 1 12 1 12 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 26 27 28 26 27 28 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-1.5007 177.4457 51.7886 174.4539 -71.1439 174.686 -62.6487 51.7535 -65.9144 56.7509 171.1531 58.4194 -179.8549 -64.8407 -63.0801 58.6456 173.6597 175.0071 -63.2672 51.747 57.867 179.1132 -60.9596 -178.5162 -57.27 62.6572 -58.4022 62.844 -177.2288 95.0799 -82.5645 -25.3512 157.0044 -147.2051 35.1505 163.3219 43.7497 -74.3899 40.1589 -79.4133 162.4471 -74.4053 166.0225 47.8828 180.0073 -59.2384 59.2968 58.3604 179.1147 -62.3502 -56.9337 63.8206 -177.6443 111.2051 -8.3284 -129.9076 -71.1447 169.3218 47.7426 161.3529 -19.7652 -76.8803 102.0017 36.5233</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.158808"
                                 y3="-1.812756"
                                 z3="-1.74542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.930828"
                                 y3="2.45354"
                                 z3="-0.96237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.635893"
                                 y3="0.903929"
                                 z3="0.490312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.230478"
                                 y3="1.839267"
                                 z3="-0.434747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.284257"
                                 y3="-0.987329"
                                 z3="0.46731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.881251"
                                 y3="-0.019249"
                                 z3="0.780909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.491093"
                                 y3="-0.281365"
                                 z3="-0.193795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.730463"
                                 y3="-1.681298"
                                 z3="1.759697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.26322"
                                 y3="-2.02178"
                                 z3="-0.556166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.355564"
                                 y3="0.791457"
                                 z3="-0.427857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.044924"
                                 y3="0.889696"
                                 z3="0.628727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.959603"
                                 y3="-3.241251"
                                 z3="-0.036796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.739595"
                                 y3="1.319454"
                                 z3="-0.205701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.261885"
                                 y3="1.41743"
                                 z3="0.033023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.737255"
                                 y3="-0.595672"
                                 z3="1.199592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.580147"
                                 y3="0.668768"
                                 z3="1.596106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.293949"
                                 y3="-1.027536"
                                 z3="-0.37137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.205668"
                                 y3="0.069015"
                                 z3="-1.210923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.104302"
                                 y3="-2.148483"
                                 z3="2.294894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.476612"
                                 y3="-2.460829"
                                 z3="1.563798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.192409"
                                 y3="-0.969125"
                                 z3="2.456162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.355853"
                                 y3="0.172453"
                                 z3="-1.361452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.655274"
                                 y3="1.623865"
                                 z3="-0.661244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.287266"
                                 y3="1.70418"
                                 z3="0.711031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.253983"
                                 y3="0.564175"
                                 z3="1.676345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.257415"
                                 y3="-3.944269"
                                 z3="0.431844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.45471"
                                 y3="-3.787796"
                                 z3="-0.856508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.731353"
                                 y3="-3.001071"
                                 z3="0.706144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.847718"
                                 y3="2.828981"
                                 z3="-0.871943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO3/c1-8(12)10(2,5-3-7-11)6-4-9(13)14/h13H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,10,7,6,14,9,13,5,4,1,2,3/CRV:7.2,8.3,9.3,11.1,12.1,14.1/rA:29O1OO1N1CCCCC3CCCC3C2HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s5;s6;s7;s9;s2s3s10;s4s11;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7092114 0.4442024 0.3266718</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="170">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="170">1.13245 0.85919 0.97257 0.85316 1.05208 1.24574 1.10747 0.35992 0.40272 0.19577 1.13232 0.85942 0.95165 0.87499 1.12721 1.11176 1.22595 0.34295 0.33128 0.45887 1.13245 0.85923 0.97457 0.82829 1.14640 1.19397 1.07183 0.27680 0.40228 0.32175 1.16035 0.82967 0.94693 0.72582 1.01403 0.86209 0.87305 0.16715 0.20242 0.20253 1.17433 0.81391 0.72363 0.52081 0.85962 0.86334 0.87048 -0.02750 -0.00633 -0.09156 1.17426 0.81417 0.71779 0.67568 0.89991 0.88659 0.88247 0.14048 0.17187 0.13827 1.17427 0.81417 0.72060 0.66734 0.88691 0.87113 0.90878 0.13562 0.13792 0.15727 1.17420 0.81424 0.72165 0.73350 0.92545 0.91723 0.88658 0.22293 0.21132 0.16966 1.17462 0.81373 0.79565 0.34433 0.72122 0.86684 0.87803 0.12202 0.07429 0.03479 1.17418 0.81416 0.72073 0.66414 0.86415 0.93026 0.91357 0.10892 0.17168 0.14737 1.17420 0.81421 0.72329 0.65066 0.87105 0.91408 0.91996 0.11189 0.12327 0.15310 1.17415 0.81424 0.72560 0.71919 0.91691 0.89608 0.94678 0.19778 0.17633 0.24433 1.17461 0.81388 0.80987 0.21501 0.92051 0.77687 0.76168 0.13177 0.10701 0.12691 1.17459 0.81367 0.78228 0.30700 0.91050 0.81496 0.81967 0.15557 0.20281 0.19551 0.50779 0.24345 0.51335 0.25382 0.51079 0.25208 0.50760 0.21846 0.51485 0.25292 0.51393 0.25943 0.51494 0.26838 0.49672 0.20699 0.50530 0.23732 0.50385 0.24268 0.50317 0.25100 0.50588 0.24487 0.50496 0.23474 0.50813 0.24333 0.47158 0.14915</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8495 -1.9064 3.2458</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7211</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.6162 -78.7248 -88.6936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.4785 9.8910 -2.7859</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.2713 12.6201 2.6513 -13.4785 9.8910 -2.7859</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-91.2018 3.5741 8.8152 -41.1039 -19.4570 -7.0912 8.0308 14.8691 11.1686 14.8734</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3025.0080 -1428.9843 -515.9549 -400.8660 138.6557 -127.4511 48.8675 -55.6692 38.3161 -638.6358 -501.0583 -361.3586 14.4160 11.5229 -3.0778</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.055503"
                                 y3="-1.917561"
                                 z3="-1.794386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.95091"
                                 y3="2.484828"
                                 z3="-1.063645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.587539"
                                 y3="1.011559"
                                 z3="0.612723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.149327"
                                 y3="2.059738"
                                 z3="-0.553237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.308549"
                                 y3="-1.029372"
                                 z3="0.465767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.888185"
                                 y3="-0.05379"
                                 z3="0.765235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.515956"
                                 y3="-0.293882"
                                 z3="-0.192145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.731236"
                                 y3="-1.711695"
                                 z3="1.793346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.23176"
                                 y3="-2.077353"
                                 z3="-0.555323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.347845"
                                 y3="0.804901"
                                 z3="-0.432378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.091694"
                                 y3="0.872685"
                                 z3="0.658327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.02398"
                                 y3="-3.271306"
                                 z3="-0.037251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.723451"
                                 y3="1.402989"
                                 z3="-0.203397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.228172"
                                 y3="1.532234"
                                 z3="-0.008039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.753929"
                                 y3="-0.633557"
                                 z3="1.136612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.596314"
                                 y3="0.607337"
                                 z3="1.60459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.320195"
                                 y3="-1.03004"
                                 z3="-0.379664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.21659"
                                 y3="0.082697"
                                 z3="-1.184395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.106309"
                                 y3="-2.259278"
                                 z3="2.258902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.562777"
                                 y3="-2.422709"
                                 z3="1.634698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.066388"
                                 y3="-0.958482"
                                 z3="2.529537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.40579"
                                 y3="0.195949"
                                 z3="-1.357205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.647352"
                                 y3="1.626728"
                                 z3="-0.662568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.316112"
                                 y3="1.638037"
                                 z3="0.852293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.438046"
                                 y3="0.509952"
                                 z3="1.644421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.355202"
                                 y3="-3.974117"
                                 z3="0.494645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.486506"
                                 y3="-3.796525"
                                 z3="-0.88688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.806425"
                                 y3="-2.965307"
                                 z3="0.680805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.873843"
                                 y3="2.831738"
                                 z3="-0.921784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO3/c1-8(12)10(2,5-3-7-11)6-4-9(13)14/h13H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,10,7,6,14,9,13,5,4,1,2,3/CRV:7.2,8.3,9.3,11.1,12.1,14.1/rA:29O1OO1N1CCCCC3CCCC3C2HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s5;s6;s7;s9;s2s3s10;s4s11;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.319624 0.000000 5.181621 2.320781 0.000000 5.919456 7.131240 7.894127 0.000000 2.455547 5.031180 4.400738 5.033145 0.000000 3.273937 3.747561 2.905983 5.619777 1.572772 0.000000 2.770017 5.332319 5.328944 3.550290 1.559367 2.598867 0.000000 3.678745 6.271475 5.240400 5.604776 1.551352 2.535387 2.562842 0.000000 1.261697 5.335322 4.708180 6.025733 1.559752 2.503912 2.523327 2.564627 0.000000 3.307117 2.406339 2.480155 5.639869 2.629613 1.543669 3.076750 3.950909 3.093243 0.000000 4.290889 5.567050 5.681114 2.666615 2.614288 3.122413 1.554238 3.133391 3.946404 3.608969 0.000000 2.420351 6.156266 5.033610 7.446434 2.656112 3.318860 3.916672 2.977289 1.523658 4.108099 5.231053 0.000000 4.547005 1.400764 1.251366 6.912944 3.944260 2.535479 4.566406 5.061927 4.294783 1.517377 4.920306 4.976428 0.000000 5.086713 6.340568 6.863699 1.193326 3.912865 4.478596 2.510036 4.472444 5.029888 4.652850 1.473306 6.415267 5.956231 0.000000 3.622716 3.999777 2.518529 6.705062 2.204658 1.106148 3.545860 2.787423 2.695216 2.166978 4.157684 2.978002 2.623569 5.551775 0.000000 4.268563 4.023503 3.177203 5.411728 2.189637 1.107607 2.915842 2.678792 3.464922 2.180153 2.862030 4.233486 2.902859 4.252377 1.760367 0.000000 2.903976 6.372336 6.328844 3.594799 2.182080 3.543664 1.106297 2.776944 2.764090 4.101744 2.179449 4.040301 5.602595 2.743679 4.365178 3.888996 0.000000 2.447722 4.811743 5.212683 3.592770 2.187298 2.872240 1.102720 3.510321 2.675681 2.768291 2.187581 4.193499 4.269596 2.744346 3.837196 3.367537 1.761738 0.000000 4.067984 6.452722 5.052449 6.683746 2.213619 2.776068 3.535839 1.103662 2.822888 4.263050 4.147559 2.671823 5.130746 5.534740 2.572384 2.980891 3.789588 4.369348 0.000000 3.825261 7.192937 6.274104 5.618686 2.209271 3.517806 2.805611 1.105518 2.852337 4.812691 3.477452 3.194815 6.032107 4.594965 3.801276 3.720720 2.563370 3.787373 1.789466 0.000000 4.568894 6.395782 5.405023 5.302609 2.199657 2.784167 2.837492 1.105276 3.528941 4.208442 2.811735 4.038217 5.235300 4.161283 3.162279 2.464122 3.168691 3.860040 1.772155 1.786365 0.000000 2.545846 2.777145 3.050551 5.914339 2.786324 2.198871 3.183378 4.258164 2.681281 1.108822 4.093011 3.729600 2.127075 5.007945 2.651113 3.097858 4.042475 2.630507 4.559937 4.961980 4.748805 0.000000 3.767398 2.490698 3.263357 4.817425 3.040025 2.218279 2.930860 4.367733 3.728866 1.104119 3.133004 4.952132 2.138010 3.931542 3.093614 2.486317 3.993092 2.476008 4.891703 5.153644 4.450815 1.762066 0.000000 4.639883 4.753456 4.949309 3.190683 2.877438 2.780068 2.205243 3.528224 4.263967 3.072647 1.106759 5.510804 4.181841 2.099367 3.829638 2.299058 3.105565 2.564583 4.380741 4.142784 3.101197 3.790811 2.479943 0.000000 4.892444 6.346228 6.133815 3.187479 2.879844 3.486343 2.206667 2.805548 4.319825 4.328171 1.106308 5.395513 5.554548 2.097614 4.374716 3.036184 2.546053 3.110740 3.810507 3.060505 2.195717 4.887068 4.011118 1.777296 0.000000 3.091747 7.133297 5.942971 7.602384 3.018762 3.965634 4.185336 2.825867 2.171493 4.968272 5.431904 1.106400 5.916852 6.588866 3.678029 4.720151 4.073052 4.663416 2.472898 2.717579 3.905862 4.682150 5.726601 5.866640 5.406579 0.000000 2.530186 6.452218 5.457180 8.134479 3.564971 4.134675 4.665398 4.055676 2.154036 4.625897 6.082162 1.100752 5.388147 7.169116 3.764359 5.137496 4.733041 4.737468 3.763511 4.188539 5.122857 4.020892 5.492374 6.357189 6.352585 1.794436 0.000000 3.207815 5.835831 4.358034 7.889545 2.875275 3.054051 4.351640 3.041219 2.189988 3.957770 5.470468 1.105197 4.550249 6.785982 2.376463 3.883495 4.679621 4.680590 2.424719 3.543423 3.962097 3.782530 4.922895 5.565107 5.569697 1.777189 1.803028 0.000000 6.156054 0.996130 2.397860 8.068647 5.858828 4.481791 6.273101 7.015801 6.123581 3.275401 6.474741 6.793472 1.969975 7.277517 4.554041 4.698161 7.319380 5.791260 7.087279 7.981331 7.119218 3.637067 3.453908 5.613189 7.198336 7.791454 7.045173 6.359893 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6614936 0.4439423 0.3208853</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= 166 167 167 167 167 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 33235 LenC2= 6069 LenP2D= 20554.</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= 170 RedAO= T EigKep= 2.28D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 166 166 166 167 167 MxSgAt= 29 MxSgA2= 29.</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">-669.251979883439</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.372405836944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120425953504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.483570078634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111164241691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.778302051271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.705268027363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.536585405602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.758283354331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.603357860979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066772455376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608038216956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004680355977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608232922039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194705083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608247523214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014601175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608250113664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002590450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608184692832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065420833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608184821827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608184786359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608184866859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608184874757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608184875131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608184875240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.608184875260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-669.608184875</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.670916308036e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.359765843554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.124752710245e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   939524096 MDV=   833776369</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776369 LenY=   833747028</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.12107238e+00 -7.50034454e-01 1.27699167e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 7 6 6 6 6 6 6 6 6 6 6 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">0.005732515 0.010620036 -0.074078474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003950054 0.023718424 -0.019403408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042496998 -0.034017459 0.043515046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071897088 0.030712411 -0.035408476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005628988 -0.006208091 0.000998123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005902678 -0.002411073 0.006019315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001263415 -0.002128730 -0.013216038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001239705 -0.002427571 0.004811584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001814616 -0.004695925 0.061272219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011127151 -0.003478285 -0.007108597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008015115 0.002203013 0.012162271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011562285 -0.015373027 -0.000569995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029861436 0.025925604 -0.031883313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062513536 -0.023694732 0.033863880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002291635 0.001934994 -0.002518752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000898489 -0.000297303 -0.000206265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001166595 0.001229118 0.002128588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001062426 -0.000778480 0.005535772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004419213 -0.001770559 0.002204603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004132114 -0.004102917 -0.001557474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486450 0.003216549 0.003397289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002661832 0.002955848 0.006749613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006859103 -0.001299381 0.001773995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004763075 -0.002643126 -0.001473873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001790307 0.003115584 -0.006116871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003864400 -0.000849931 0.003981169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001296134 0.002171653 -0.002383054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001346674 0.002199964 0.005201957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000092 -0.003826609 0.002309168</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074078474</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019284639</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">-669.622562075383</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622580822678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018747295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622580903207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622580909226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622580976264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622580981388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622580981477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622580981551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622580981563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-669.622580982</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.663278647191e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.333440717418e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.112076932119e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   939524096 MDV=   833776369</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776369 LenY=   833747028</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=  14535 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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="170">-18.822391 -18.780134 -18.773398 -14.016257 -10.051878 -10.006683 -9.955039 -9.952222 -9.948706 -9.931938 -9.927790 -9.922296 -9.914302 -9.913164 -1.029026 -0.969790 -0.948856 -0.839330 -0.784191 -0.733757 -0.716405 -0.680358 -0.634443 -0.622404 -0.566597 -0.546019 -0.490029 -0.470905 -0.458752 -0.447990 -0.441044 -0.428792 -0.425894 -0.414742 -0.409868 -0.390438 -0.384421 -0.374236 -0.370119 -0.362658 -0.347465 -0.345336 -0.339155 -0.330875 -0.324318 -0.311380 -0.308016 -0.300397 -0.290603 -0.289561 -0.288376 -0.246994 -0.215115 -0.084082 -0.063350 -0.015422 -0.012699 0.027889 0.041969 0.062128 0.076131 0.083623 0.094057 0.097911 0.106013 0.110113 0.117185 0.124309 0.126092 0.135314 0.148125 0.149050 0.152231 0.158617 0.172975 0.174260 0.180365 0.195215 0.202839 0.207700 0.224646 0.229952 0.243877 0.248931 0.261152 0.269414 0.272073 0.279907 0.295741 0.302617 0.309140 0.324024 0.336541 0.341817 0.356066 0.361437 0.372088 0.385940 0.389051 0.399976 0.408035 0.426889 0.432184 0.436330 0.449664 0.465711 0.478246 0.484552 0.504910 0.525376 0.536796 0.547215 0.579625 0.594397 0.603905 0.612993 0.628826 0.636493 0.667272 0.684396 0.740302 0.749031 0.776010 0.784023 0.793048 0.813717 0.836917 0.852675 0.864407 0.885844 0.908870 0.927238 0.947578 0.958219 0.991030 1.004507 1.025756 1.053331 1.060063 1.084166 1.094423 1.115880 1.145387 1.156526 1.178140 1.213953 1.248991 1.255229 1.279754 1.302203 1.352270 1.419554 1.453013 1.556844 1.676855 1.707189 22.367453 22.410475 22.489442 22.553606 22.585430 22.619525 22.627639 22.645830 22.655928 22.676522 31.482011 41.439989 41.514246 41.541012</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="170">29.116068 29.117233 29.116616 22.047957 15.957682 15.956387 15.956924 15.949192 15.958940 15.955311 15.957300 15.957103 15.954476 15.956091 2.511527 2.625420 2.855446 2.202045 1.400455 1.484987 1.480269 1.470009 1.486499 1.469435 1.628857 1.650927 1.158773 1.334239 1.527325 1.176451 1.295376 1.296629 2.002785 1.330148 1.435809 1.258983 1.281933 1.268951 1.692558 1.175579 1.892171 1.502480 1.446739 1.481796 1.382300 1.517075 1.608837 1.798342 1.455629 1.524426 2.368129 2.435723 2.291589 2.049445 2.273952 1.785579 1.699470 1.566052 1.266228 1.096008 1.230862 1.144640 1.010262 1.176182 1.205982 1.223181 1.465373 1.551693 1.315562 1.708247 1.363126 1.440300 1.197855 1.487033 1.328320 1.607237 1.433569 1.380853 1.438044 1.388433 1.629899 1.578564 1.437517 1.430696 1.584865 1.758775 1.611584 1.352723 1.370291 1.693716 1.641449 1.563403 1.826414 1.625632 1.714953 1.933698 2.080185 2.274888 1.765663 2.136937 1.769046 1.732329 2.073448 2.280066 2.026278 2.284283 1.893295 3.121717 2.294079 2.000784 2.226014 1.983973 2.261850 2.206684 2.366924 2.003763 2.342902 1.975749 2.341971 2.232032 2.694825 2.527226 2.287093 2.861502 2.953083 2.909507 2.842972 3.319881 2.791527 3.019762 3.180792 3.009007 3.066808 2.904562 3.020490 2.844111 2.722708 3.012692 2.656780 2.674992 2.691825 2.729740 2.644665 2.673703 2.713593 2.810284 2.729905 2.830297 3.033741 3.792780 2.769407 2.994688 3.048485 4.785722 5.175218 5.158540 57.409536 57.410017 57.414338 57.408839 57.396126 57.396692 57.396615 57.388284 57.387337 57.379898 80.061032 105.854925 105.842835 105.842840</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.663278647191D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2774S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T11:49:14.000+01:00</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.181064 -0.416404 -0.207577 0.015965 0.299263 -0.501484 -0.474015 -0.776764 0.174469 -0.509149 -0.455691 -0.811393 0.161872 -0.176569 0.248753 0.232828 0.237131 0.273936 0.232231 0.226642 0.216674 0.296294 0.257383 0.253470 0.245836 0.249249 0.260299 0.248542 0.379271</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="170">-18.82239 -18.78013 -18.77340 -14.01626 -10.05188 -10.00668 -9.95504 -9.95222 -9.94871 -9.93194 -9.92779 -9.92230 -9.91430 -9.91316 -1.02903 -0.96979 -0.94886 -0.83933 -0.78419 -0.73376 -0.71640 -0.68036 -0.63444 -0.62240 -0.56660 -0.54602 -0.49003 -0.47091 -0.45875 -0.44799 -0.44104 -0.42879 -0.42589 -0.41474 -0.40987 -0.39044 -0.38442 -0.37424 -0.37012 -0.36266 -0.34747 -0.34534 -0.33916 -0.33087 -0.32432 -0.31138 -0.30802 -0.30040 -0.29060 -0.28956 -0.28838 -0.24699 -0.21511 -0.08408 -0.06335 -0.01542 -0.01270 0.02789 0.04197 0.06213 0.07613 0.08362 0.09406 0.09791 0.10601 0.11011 0.11719 0.12431 0.12609 0.13531 0.14812 0.14905 0.15223 0.15862 0.17297 0.17426 0.18037 0.19521 0.20284 0.20770 0.22465 0.22995 0.24388 0.24893 0.26115 0.26941 0.27207 0.27991 0.29574 0.30262 0.30914 0.32402 0.33654 0.34182 0.35607 0.36144 0.37209 0.38594 0.38905 0.39998 0.40803 0.42689 0.43218 0.43633 0.44966 0.46571 0.47825 0.48455 0.50491 0.52538 0.53680 0.54722 0.57963 0.59440 0.60390 0.61299 0.62883 0.63649 0.66727 0.68440 0.74030 0.74903 0.77601 0.78402 0.79305 0.81372 0.83692 0.85267 0.86441 0.88584 0.90887 0.92724 0.94758 0.95822 0.99103 1.00451 1.02576 1.05333 1.06006 1.08417 1.09442 1.11588 1.14539 1.15653 1.17814 1.21395 1.24899 1.25523 1.27975 1.30220 1.35227 1.41955 1.45301 1.55684 1.67686 1.70719 22.36745 22.41048 22.48944 22.55361 22.58543 22.61952 22.62764 22.64583 22.65593 22.67652 31.48201 41.43999 41.51425 41.54101</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.13255 0.85912 0.97615 0.87493 1.06185 1.22876 1.07393 0.37305 0.41557 0.21573 1.13238 0.85935 0.95595 0.88876 1.11649 1.11907 1.20634 0.33367 0.35338 0.44533 1.13254 0.85916 0.97773 0.85253 1.14960 1.16543 1.05925 0.30976 0.41104 0.31867 1.16044 0.82962 0.95377 0.75038 0.96744 0.86952 0.87118 0.18474 0.21194 0.21325 1.17439 0.81392 0.72238 0.54256 0.85282 0.85372 0.86297 -0.02407 -0.00681 -0.09161 1.17429 0.81417 0.71886 0.67537 0.89627 0.88074 0.87978 0.13841 0.16451 0.13621 1.17429 0.81418 0.72212 0.67023 0.88431 0.86883 0.90660 0.13499 0.13640 0.14800 1.17423 0.81428 0.72071 0.74288 0.92223 0.91425 0.87575 0.22985 0.21671 0.16500 1.17473 0.81375 0.79528 0.38402 0.71685 0.84105 0.86010 0.13277 0.09003 0.02505 1.17420 0.81416 0.72278 0.66215 0.86111 0.92334 0.91563 0.11163 0.16773 0.15030 1.17422 0.81420 0.72487 0.65504 0.87649 0.90508 0.91370 0.12148 0.12235 0.15201 1.17419 0.81427 0.72516 0.72494 0.90751 0.88843 0.94417 0.19180 0.17714 0.24484 1.17471 0.81391 0.80980 0.24801 0.89686 0.75882 0.75588 0.13496 0.11744 0.11651 1.17467 0.81374 0.78686 0.33384 0.87732 0.81076 0.81082 0.15877 0.19953 0.19412 0.51012 0.24259 0.51299 0.26117 0.51189 0.25250 0.51120 0.21753 0.51203 0.25306 0.50994 0.26266 0.51141 0.26949 0.50182 0.20435 0.50837 0.23223 0.50713 0.23786 0.50687 0.23608 0.50315 0.24938 0.50506 0.23396 0.50565 0.25015 0.47223 0.14617</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.211632 -0.410720 -0.235721 -0.012294 0.299724 -0.478624 -0.459938 -0.775879 0.166364 -0.503027 -0.459436 -0.792455 0.173087 -0.160424 0.247288 0.225842 0.235617 0.271276 0.234911 0.227406 0.219098 0.293833 0.259406 0.255018 0.257046 0.247466 0.260974 0.244201 0.381593</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">-1.12641097e+00 -8.24545464e-01 1.38575147e+00</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">-2.8631 -2.0958 3.5222</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9995</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.3073 -80.8250 -89.9854</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.7691 11.7740 -3.2510</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.6014 10.8810 1.7205 -13.7691 11.7740 -3.2510</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-84.8926 -2.7770 12.8403 -47.4851 -25.5277 -6.2625 8.0345 12.8860 15.7066 17.4025</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2922.8858 -1542.6388 -547.3448 -412.0870 170.3118 -152.6608 54.6581 -41.5307 44.1843 -675.3279 -512.8439 -388.1960 19.8223 25.7642 -4.1167</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">-669.622581</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.548E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.421E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.3688511,8.0897251,1.279126,-10.236975,8.7537061,-2.4170642</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.126411 -0.8245455 1.3857515</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="-0.05550288"
                        y3="-1.91756146"
                        z3="-1.79438647">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011194 -0.000013267 -0.000006048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026866 -0.000054115 0.000037536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018623 -0.000011155 -0.000030143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000048034 -0.000035087 0.000024072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023704 -0.000026329 -0.000073616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019969 0.000010894 0.000010562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005763 0.000005292 0.000042619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000540 0.000018381 0.000036491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017039 0.000042656 0.000057355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000061364 -0.000006138 0.000000162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020216 -0.000005397 -0.000016901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000051170 0.000017636 0.000030683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014494 0.000057965 0.000034904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015533 0.000023194 -0.000067552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008244 -0.000012557 0.000008419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011251 0.000013632 -0.000009911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000731 -0.000008611 -0.000023111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000819 -0.000001873 -0.000019325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001371 0.000000610 -0.000001092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000009951 0.000001882 -0.000009687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002547 0.000008739 0.000001883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000019762 -0.000009233 -0.000003416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000025872 -0.000007363 -0.000009268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014278 0.000013672 -0.000002352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014915 0.000000304 -0.000006675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014802 -0.000010887 0.000005141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000012595 -0.000011617 -0.000002646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000012075 -0.000002852 0.000009305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000013299 0.000001621 -0.000017387</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.95091038"
                        y3="2.48482754"
                        z3="-1.06364501"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.58753889"
                        y3="1.01155873"
                        z3="0.61272261"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.14932712"
                        y3="2.0597382"
                        z3="-0.55323696"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.30854901"
                        y3="-1.02937153"
                        z3="0.46576736"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88818471"
                        y3="-0.0537896"
                        z3="0.76523474"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.51595552"
                        y3="-0.29388156"
                        z3="-0.19214544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73123556"
                        y3="-1.71169534"
                        z3="1.79334585"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2317598"
                        y3="-2.07735328"
                        z3="-0.555323"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.34784497"
                        y3="0.80490144"
                        z3="-0.43237759"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.09169411"
                        y3="0.87268485"
                        z3="0.65832663"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.02398044"
                        y3="-3.2713056"
                        z3="-0.03725109"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.72345126"
                        y3="1.40298937"
                        z3="-0.20339673"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22817227"
                        y3="1.53223393"
                        z3="-0.00803945"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.75392912"
                        y3="-0.6335566"
                        z3="1.13661165"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.59631425"
                        y3="0.6073366"
                        z3="1.60459015"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.32019483"
                        y3="-1.03003955"
                        z3="-0.37966406"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.21658974"
                        y3="0.08269739"
                        z3="-1.18439526"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.10630858"
                        y3="-2.25927818"
                        z3="2.2589018"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.56277726"
                        y3="-2.42270888"
                        z3="1.63469805"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.06638836"
                        y3="-0.95848227"
                        z3="2.5295373"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.40579034"
                        y3="0.19594938"
                        z3="-1.35720495"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.64735181"
                        y3="1.62672844"
                        z3="-0.66256792"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.31611163"
                        y3="1.63803696"
                        z3="0.85229266"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.43804611"
                        y3="0.50995215"
                        z3="1.64442146"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.35520226"
                        y3="-3.97411654"
                        z3="0.4946446"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4865062"
                        y3="-3.79652466"
                        z3="-0.8868804"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.80642512"
                        y3="-2.96530718"
                        z3="0.68080526"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.87384252"
                        y3="2.83173823"
                        z3="-0.92178378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO3/c1-8(12)10(2,5-3-7-11)6-4-9(13)14/h13H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,10,7,6,14,9,13,5,4,1,2,3/CRV:7.2,8.3,9.3,11.1,12.1,14.1/rA:29O1OO1N1CCCCC3CCCC3C2HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s5;s6;s7;s9;s2s3s10;s4s11;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s12;s2;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220092</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Nov-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.0555"
                        y3="-1.91756"
                        z3="-1.79439"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.95091"
                        y3="2.48483"
                        z3="-1.06364"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.58754"
                        y3="1.01156"
                        z3="0.61272"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.14933"
                        y3="2.05974"
                        z3="-0.55324"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.30855"
                        y3="-1.02937"
                        z3="0.46577"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.88819"
                        y3="-0.05379"
                        z3="0.76524"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.51596"
                        y3="-0.29388"
                        z3="-0.19215"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73124"
                        y3="-1.7117"
                        z3="1.79335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23176"
                        y3="-2.07735"
                        z3="-0.55532"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.34785"
                        y3="0.8049"
                        z3="-0.43238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.09169"
                        y3="0.87269"
                        z3="0.65833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.02398"
                        y3="-3.27131"
                        z3="-0.03725"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.72345"
                        y3="1.40299"
                        z3="-0.2034"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.22817"
                        y3="1.53223"
                        z3="-0.00804"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.75393"
                        y3="-0.63356"
                        z3="1.13661"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.59631"
                        y3="0.60734"
                        z3="1.60459"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3202"
                        y3="-1.03004"
                        z3="-0.37966"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.21659"
                        y3="0.0827"
                        z3="-1.1844"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.10631"
                        y3="-2.25928"
                        z3="2.2589"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.56278"
                        y3="-2.42271"
                        z3="1.6347"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.06639"
                        y3="-0.95848"
                        z3="2.52954"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.40579"
                        y3="0.19595"
                        z3="-1.35721"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.64735"
                        y3="1.62673"
                        z3="-0.66257"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.31611"
                        y3="1.63804"
                        z3="0.85229"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.43805"
                        y3="0.50995"
                        z3="1.64442"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.3552"
                        y3="-3.97412"
                        z3="0.49465"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.48651"
                        y3="-3.79653"
                        z3="-0.88688"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.80643"
                        y3="-2.96531"
                        z3="0.68081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.87384"
                        y3="2.83174"
                        z3="-0.92178"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
               </bondArray>
               <formula concise="C10H15NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">182.11189999999993</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/C10H15NO3/c1-8(12)10(2,5-3-7-11)6-4-9(13)14/h13H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,10,7,6,14,9,13,5,4,1,2,3/CRV:7.2,8.3,9.3,11.1,12.1,14.1/rA:29O1OO1N1CCCCC3CCCC3C2HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s5;s6;s7;s9;s2s3s10;s4s11;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s12;s2;/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-430.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=000220092-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">000220092</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 14 12 12 12 12 12 12 12 12 12 12 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="29">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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">0.000418 0.000105 0.116587 0.031861</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.886076e-05</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">885.4133359942</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-0.055503"
                                 y3="-1.917561"
                                 z3="-1.794386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.95091"
                                 y3="2.484828"
                                 z3="-1.063645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.587539"
                                 y3="1.011559"
                                 z3="0.612723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.149327"
                                 y3="2.059738"
                                 z3="-0.553237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.308549"
                                 y3="-1.029372"
                                 z3="0.465767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.888185"
                                 y3="-0.05379"
                                 z3="0.765235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.515956"
                                 y3="-0.293882"
                                 z3="-0.192145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.731236"
                                 y3="-1.711695"
                                 z3="1.793346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.23176"
                                 y3="-2.077353"
                                 z3="-0.555323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.347845"
                                 y3="0.804901"
                                 z3="-0.432378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.091694"
                                 y3="0.872685"
                                 z3="0.658327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.02398"
                                 y3="-3.271306"
                                 z3="-0.037251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.723451"
                                 y3="1.402989"
                                 z3="-0.203397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.228172"
                                 y3="1.532234"
                                 z3="-0.008039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.753929"
                                 y3="-0.633557"
                                 z3="1.136612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.596314"
                                 y3="0.607337"
                                 z3="1.60459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.320195"
                                 y3="-1.03004"
                                 z3="-0.379664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.21659"
                                 y3="0.082697"
                                 z3="-1.184395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.106309"
                                 y3="-2.259278"
                                 z3="2.258902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.562777"
                                 y3="-2.422709"
                                 z3="1.634698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.066388"
                                 y3="-0.958482"
                                 z3="2.529537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.40579"
                                 y3="0.195949"
                                 z3="-1.357205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.647352"
                                 y3="1.626728"
                                 z3="-0.662568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.316112"
                                 y3="1.638037"
                                 z3="0.852293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.438046"
                                 y3="0.509952"
                                 z3="1.644421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.355202"
                                 y3="-3.974117"
                                 z3="0.494645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.486506"
                                 y3="-3.796525"
                                 z3="-0.88688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.806425"
                                 y3="-2.965307"
                                 z3="0.680805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.873843"
                                 y3="2.831738"
                                 z3="-0.921784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO3/c1-8(12)10(2,5-3-7-11)6-4-9(13)14/h13H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,10,7,6,14,9,13,5,4,1,2,3/CRV:7.2,8.3,9.3,11.1,12.1,14.1/rA:29O1OO1N1CCCCC3CCCC3C2HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s5;s6;s7;s9;s2s3s10;s4s11;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.319623 0.000000 5.181621 2.320782 0.000000 5.919456 7.131240 7.894127 0.000000 2.455546 5.031180 4.400738 5.033145 0.000000 3.273937 3.747562 2.905984 5.619777 1.572773 0.000000 2.770017 5.332320 5.328945 3.550290 1.559367 2.598868 0.000000 3.678744 6.271475 5.240401 5.604775 1.551353 2.535387 2.562841 0.000000 1.261696 5.335322 4.708180 6.025732 1.559751 2.503912 2.523327 2.564627 0.000000 3.307116 2.406340 2.480156 5.639869 2.629613 1.543669 3.076750 3.950909 3.093243 0.000000 4.290889 5.567050 5.681114 2.666615 2.614289 3.122413 1.554238 3.133390 3.946405 3.608969 0.000000 2.420351 6.156267 5.033610 7.446434 2.656112 3.318860 3.916672 2.977290 1.523658 4.108099 5.231053 0.000000 4.547004 1.400764 1.251366 6.912943 3.944260 2.535479 4.566407 5.061927 4.294782 1.517377 4.920306 4.976428 0.000000 5.086712 6.340567 6.863699 1.193326 3.912865 4.478596 2.510036 4.472444 5.029887 4.652849 1.473306 6.415267 5.956231 0.000000 3.622715 3.999777 2.518530 6.705062 2.204658 1.106148 3.545860 2.787423 2.695216 2.166978 4.157684 2.978003 2.623569 5.551775 0.000000 4.268562 4.023503 3.177204 5.411727 2.189637 1.107608 2.915842 2.678792 3.464922 2.180153 2.862029 4.233487 2.902859 4.252376 1.760368 0.000000 2.903975 6.372337 6.328845 3.594799 2.182080 3.543665 1.106297 2.776944 2.764090 4.101744 2.179450 4.040300 5.602595 2.743679 4.365178 3.888996 0.000000 2.447722 4.811743 5.212684 3.592770 2.187298 2.872240 1.102720 3.510321 2.675680 2.768291 2.187581 4.193498 4.269596 2.744346 3.837196 3.367537 1.761738 0.000000 4.067984 6.452722 5.052449 6.683746 2.213619 2.776067 3.535839 1.103663 2.822888 4.263050 4.147559 2.671823 5.130745 5.534740 2.572383 2.980891 3.789588 4.369348 0.000000 3.825261 7.192937 6.274104 5.618686 2.209270 3.517806 2.805611 1.105518 2.852337 4.812691 3.477452 3.194815 6.032107 4.594965 3.801275 3.720720 2.563370 3.787372 1.789466 0.000000 4.568893 6.395782 5.405023 5.302609 2.199657 2.784167 2.837491 1.105275 3.528941 4.208442 2.811735 4.038217 5.235299 4.161282 3.162278 2.464121 3.168691 3.860040 1.772155 1.786365 0.000000 2.545845 2.777146 3.050552 5.914338 2.786323 2.198872 3.183379 4.258164 2.681280 1.108822 4.093011 3.729600 2.127075 5.007945 2.651114 3.097858 4.042474 2.630507 4.559936 4.961980 4.748804 0.000000 3.767397 2.490698 3.263357 4.817425 3.040025 2.218279 2.930860 4.367732 3.728865 1.104118 3.133005 4.952132 2.138009 3.931542 3.093614 2.486316 3.993092 2.476008 4.891703 5.153643 4.450815 1.762066 0.000000 4.639883 4.753457 4.949309 3.190682 2.877439 2.780069 2.205244 3.528224 4.263967 3.072647 1.106758 5.510805 4.181841 2.099366 3.829638 2.299058 3.105565 2.564583 4.380741 4.142784 3.101197 3.790811 2.479944 0.000000 4.892443 6.346227 6.133815 3.187479 2.879844 3.486343 2.206666 2.805547 4.319825 4.328170 1.106308 5.395513 5.554547 2.097614 4.374716 3.036184 2.546053 3.110740 3.810507 3.060505 2.195717 4.887068 4.011118 1.777295 0.000000 3.091748 7.133298 5.942971 7.602384 3.018762 3.965634 4.185337 2.825867 2.171494 4.968272 5.431904 1.106400 5.916852 6.588867 3.678029 4.720152 4.073052 4.663416 2.472898 2.717578 3.905862 4.682151 5.726601 5.866641 5.406579 0.000000 2.530186 6.452218 5.457181 8.134479 3.564970 4.134675 4.665398 4.055676 2.154036 4.625897 6.082163 1.100752 5.388147 7.169116 3.764359 5.137496 4.733041 4.737468 3.763511 4.188538 5.122857 4.020892 5.492374 6.357189 6.352585 1.794436 0.000000 3.207814 5.835831 4.358035 7.889545 2.875274 3.054050 4.351640 3.041219 2.189987 3.957770 5.470468 1.105197 4.550248 6.785982 2.376462 3.883495 4.679620 4.680590 2.424719 3.543423 3.962097 3.782530 4.922894 5.565107 5.569696 1.777189 1.803027 0.000000 6.156054 0.996131 2.397860 8.068647 5.858828 4.481792 6.273102 7.015801 6.123580 3.275401 6.474741 6.793472 1.969976 7.277517 4.554042 4.698162 7.319380 5.791261 7.087279 7.981331 7.119218 3.637068 3.453909 5.613190 7.198336 7.791455 7.045173 6.359893 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15NO3</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="0.093587"
                                 y3="1.668825"
                                 z3="1.962952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.987007"
                                 y3="-2.467076"
                                 z3="0.658094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.450439"
                                 y3="-0.805679"
                                 z3="-0.894652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.143151"
                                 y3="-2.410144"
                                 z3="0.54768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.534583"
                                 y3="0.98104"
                                 z3="-0.352685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.693924"
                                 y3="0.110048"
                                 z3="-0.80629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.662817"
                                 y3="0.116836"
                                 z3="0.289083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.065916"
                                 y3="1.761316"
                                 z3="-1.583762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.004964"
                                 y3="1.956343"
                                 z3="0.738412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.264301"
                                 y3="-0.830906"
                                 z3="0.276388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.221922"
                                 y3="-0.994685"
                                 z3="-0.642357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.702595"
                                 y3="3.238533"
                                 z3="0.301565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.654972"
                                 y3="-1.32308"
                                 z3="-0.078903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.283008"
                                 y3="-1.780095"
                                 z3="0.011751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.505674"
                                 y3="0.772183"
                                 z3="-1.161542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.391569"
                                 y3="-0.483712"
                                 z3="-1.691063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.493455"
                                 y3="0.783512"
                                 z3="0.588206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.289297"
                                 y3="-0.33476"
                                 z3="1.223179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.28579"
                                 y3="2.398827"
                                 z3="-2.034378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.924038"
                                 y3="2.404174"
                                 z3="-1.314445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.400806"
                                 y3="1.063662"
                                 z3="-2.372914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.340935"
                                 y3="-0.310812"
                                 z3="1.252664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.622368"
                                 y3="-1.710439"
                                 z3="0.459202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.41866"
                                 y3="-1.691427"
                                 z3="-0.949333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.64121"
                                 y3="-0.560177"
                                 z3="-1.56935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.031086"
                                 y3="3.948747"
                                 z3="-0.124379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.182902"
                                 y3="3.706215"
                                 z3="1.174625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.459207"
                                 y3="3.048754"
                                 z3="-0.481367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.917807"
                                 y3="-2.744392"
                                 z3="0.436773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">182.11189999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO3/c1-8(12)10(2,5-3-7-11)6-4-9(13)14/h13H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,11,10,7,6,14,9,13,5,4,1,2,3/CRV:7.2,8.3,9.3,11.1,12.1,14.1/rA:29O1OO1N1CCCCC3CCCC3C2HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s5;s6;s7;s9;s2s3s10;s4s11;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6614936 0.4439423 0.3208853</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= 6555 NPrTT= 33235 LenC2= 6069 LenP2D= 20554.</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= 170 RedAO= T EigKep= 2.28D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29.</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">-669.265750132931</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.377021475292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111271342361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.458347704324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081326229032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.878487831237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.579859873087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.576912800305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.698424969067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.619059649210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042146848905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622280408702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003220759492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622351138920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070730218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622378761011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027622091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622382170490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003409479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622581739938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199569448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622582175894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000435956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622582121045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622582195633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622582205637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622582205807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622582205937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622582205959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.622582205965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-669.622582206</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.663277938055e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.333440736810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.112077024804e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108248032.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107632 IEndB=      107632 NGot=   939524096 MDV=   833776085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776085 LenY=   833746744</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=  14535 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523632 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=108148943.</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= 14535 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.89D-15 1.11D-09 XBig12= 1.25D+02 3.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 7.48D+01 2.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 3.42D-01 8.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 1.89D-04 1.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 1.90D-08 3.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 1.96D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 7.14D-16 2.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 401 with 90 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 117.33 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">126.586 -9.240 121.764 6.449 -10.093 103.641</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">196.681 -26.795 191.378 31.531 -34.524 207.528</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">PT1473.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-27T11:55:31.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.82239 -18.78013 -18.77339 -14.01626 -10.05188 -10.00667 -9.95504 -9.95222 -9.94871 -9.93194 -9.92779 -9.92231 -9.91430 -9.91317 -1.02902 -0.96978 -0.94885 -0.83933 -0.78419 -0.73375 -0.71640 -0.68036 -0.63445 -0.62241 -0.56659 -0.54602 -0.49003 -0.47091 -0.45875 -0.44799 -0.44104 -0.42879 -0.42589 -0.41474 -0.40986 -0.39044 -0.38442 -0.37424 -0.37012 -0.36266 -0.34746 -0.34534 -0.33916 -0.33087 -0.32432 -0.31138 -0.30801 -0.30040 -0.29060 -0.28956 -0.28837 -0.24699 -0.21511</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.08407 -0.06335 -0.01543 -0.01270 0.02789 0.04196 0.06213 0.07614 0.08362 0.09405 0.09790 0.10601 0.11011 0.11717 0.12431 0.12610 0.13531 0.14813 0.14906 0.15222 0.15862 0.17297 0.17426 0.18035 0.19521 0.20284 0.20769 0.22464 0.22994 0.24388 0.24893 0.26114 0.26941 0.27208 0.27989 0.29575 0.30263 0.30914 0.32403 0.33654 0.34181 0.35608 0.36141 0.37209 0.38593 0.38905 0.39998 0.40805 0.42690 0.43219 0.43632 0.44967 0.46569 0.47822 0.48455 0.50491 0.52538 0.53682 0.54722 0.57964 0.59439 0.60391 0.61299 0.62881 0.63650 0.66727 0.68441 0.74031 0.74905 0.77598 0.78403 0.79305 0.81371 0.83689 0.85268 0.86441 0.88584 0.90887 0.92724 0.94757 0.95823 0.99103 1.00449 1.02575 1.05333 1.06007 1.08417 1.09443 1.11589 1.14539 1.15653 1.17815 1.21395 1.24900 1.25523 1.27975 1.30219 1.35226 1.41955 1.45301 1.55683 1.67686 1.70721 22.36745 22.41048 22.48944 22.55360 22.58542 22.61952 22.62763 22.64583 22.65592 22.67652 31.48201 41.43999 41.51425 41.54102</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.211672 -0.410707 -0.235729 -0.012274 0.299514 -0.478712 -0.459916 -0.775964 0.166539 -0.503069 -0.459339 -0.792450 0.173113 -0.160503 0.247308 0.225896 0.235600 0.271345 0.234920 0.227444 0.219117 0.293848 0.259433 0.255029 0.257040 0.247448 0.260978 0.244174 0.381587</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.211672 -0.029120 -0.235729 -0.012274 0.299514 -0.005508 0.047029 -0.094483 0.166539 0.050212 0.052731 -0.039850 0.173113 -0.160503</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">-1.00236252e+00 1.01771174e+00 -1.35239801e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.26586429e+02 -9.24037835e+00 1.21763793e+02 6.44927583e+00 -1.00929027e+01 1.03641483e+02</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">-14.6614 -10.4201 0.0006 0.0010 0.0011 4.9924 24.0818 29.5744 33.4924</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">23.7265 29.2878 33.3977 46.1152 81.0849 97.2536 118.8991 136.6536 147.7911 191.8493 225.8778 251.0950 261.3774 295.7549 303.0275 342.2760 367.0056 400.0751 436.4299 467.8667 513.9247 534.7645 551.4583 578.3731 609.3668 649.2321 689.0241 749.9753 788.6097 831.5054 880.2810 926.8554 936.1233 951.5450 967.4237 989.0835 1030.7041 1036.5781 1049.4542 1079.3510 1100.7542 1121.0856 1164.0532 1171.1759 1215.3082 1234.5305 1250.0005 1274.6764 1291.6709 1293.0593 1315.2503 1350.6504 1367.4255 1371.8821 1396.0591 1438.1507 1445.8677 1449.1565 1452.9099 1474.1086 1477.3016 1481.0871 1494.6076 1608.1761 1662.3208 2199.6984 2983.0832 2985.7272 2987.3075 2992.7278 2995.2978 3013.4616 3040.0586 3045.7986 3065.3706 3070.4340 3073.0637 3084.3212 3087.9838 3122.9449 3511.6999</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">9.4174 4.7954 8.3804 3.8343 2.9322 5.2410 1.9961 2.3904 1.4540 4.1795 1.8359 2.0071 2.4979 2.7064 3.9492 2.6194 3.7154 2.7486 3.5949 3.4515 2.2410 3.5815 3.9265 3.1098 2.7647 1.3999 2.6027 1.2714 1.7743 2.7455 3.9438 2.1953 3.4569 1.9924 1.6209 1.6340 2.0214 3.0149 2.6975 2.3098 2.1176 1.9048 1.5243 2.9462 1.3949 1.9251 1.5160 1.3236 1.4009 1.1727 1.5773 1.4212 1.2715 1.6963 1.2066 1.0763 1.0813 1.0724 1.0622 1.0681 1.0775 1.0673 1.0543 8.4501 8.1721 12.4321 1.0375 1.0555 1.0450 1.0598 1.0608 1.0645 1.0972 1.0981 1.0970 1.0963 1.0981 1.0993 1.0990 1.1001 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0031 0.0024 0.0055 0.0048 0.0114 0.0292 0.0166 0.0263 0.0187 0.0906 0.0552 0.0746 0.1005 0.1395 0.2137 0.1808 0.2948 0.2592 0.4034 0.4451 0.3487 0.6034 0.7035 0.6129 0.6049 0.3477 0.7280 0.4213 0.6501 1.1184 1.8005 1.1112 1.7849 1.0629 0.8938 0.9418 1.2652 1.9086 1.7504 1.5854 1.5117 1.4105 1.2169 2.3810 1.2139 1.7287 1.3956 1.2671 1.3771 1.1553 1.6076 1.5275 1.4008 1.8810 1.3856 1.3116 1.3319 1.3269 1.3211 1.3675 1.3854 1.3794 1.3877 12.8760 13.3050 35.4422 5.4399 5.5437 5.4945 5.5927 5.6072 5.6954 5.9747 6.0018 6.0735 6.0894 6.1101 6.1613 6.1745 6.3213 7.7305</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">2.6778 6.6630 1.2955 4.6208 1.3501 1.8801 0.5041 3.0210 0.2213 3.5255 2.1160 1.3017 3.1354 1.9470 3.3599 0.6167 1.0816 0.7840 10.9807 10.3414 26.0400 16.9581 17.7873 16.1009 7.5830 115.9107 17.4627 6.3250 15.6946 6.3550 1.8121 15.4826 9.8592 3.0401 3.1040 1.1689 61.8657 28.8341 101.2183 87.7506 12.6603 0.9379 45.6618 34.4126 1.4519 27.2457 6.0837 7.0285 17.8510 2.1733 35.0455 2.4771 48.3492 50.3766 34.1427 27.7468 21.4659 9.9464 10.0842 27.5500 6.0264 6.8400 22.4684 86.9614 208.2039 14.9703 16.9837 5.9765 7.8899 4.7310 22.5768 13.0175 6.4233 5.3789 10.3382 15.4345 37.9143 17.3514 32.4438 10.5043 25.9215</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                             dictRef="g:irspectrum">000220092</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1263928 -0.8247003 1.3858416</array>
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