<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.05135"
                        y3="0.87059"
                        z3="-0.56451"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.46578"
                        y3="-1.9372"
                        z3="-0.26768"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.26076"
                        y3="-0.38118"
                        z3="-0.12207"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.03212"
                        y3="1.4816"
                        z3="-0.49749"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.7857"
                        y3="-0.34353"
                        z3="0.67561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0017"
                        y3="-1.14581"
                        z3="0.35921"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.09765"
                        y3="1.09207"
                        z3="0.88878"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.76804"
                        y3="-0.52301"
                        z3="-0.81766"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86955"
                        y3="1.6561"
                        z3="-0.31847"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.54719"
                        y3="-0.80684"
                        z3="0.18912"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.65522"
                        y3="0.10101"
                        z3="0.36128"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.94486"
                        y3="-0.65267"
                        z3="0.03932"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.07056"
                        y3="0.30374"
                        z3="-0.22732"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.47595"
                        y3="0.36814"
                        z3="-0.39119"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.70635"
                        y3="-2.19718"
                        z3="0.12597"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.63831"
                        y3="-1.17411"
                        z3="1.27131"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.7315"
                        y3="1.16507"
                        z3="1.80556"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.18428"
                        y3="1.68568"
                        z3="1.09002"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.78186"
                        y3="-0.94771"
                        z3="-0.93042"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.21381"
                        y3="-0.61086"
                        z3="-1.76828"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.25333"
                        y3="1.68337"
                        z3="-1.23343"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.29116"
                        y3="2.65742"
                        z3="-0.11594"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.69972"
                        y3="0.50618"
                        z3="1.39427"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.56108"
                        y3="0.98806"
                        z3="-0.30803"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.21019"
                        y3="-1.36295"
                        z3="0.85408"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.79829"
                        y3="-1.31749"
                        z3="-0.84982"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.2600"
                        y3="-0.31965"
                        z3="-0.05703"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.53805"
                        y3="0.56877"
                        z3="-1.46497"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.47825"
                        y3="1.3026"
                        z3="0.17956"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C9H15NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</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/C9H15NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,6,7,8,9,10,13,5,2,4,3,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.1,12.1/rA:29OO1OO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s11;s3s4s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;/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-28425.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=000294206.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000294206</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 16 14 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 15.9949146 14.0030740 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 0 2 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="29">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 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 9 10 13 14 13 6 7 10 8 15 16 9 17 18 19 20 21 22 11 12 23 24 13 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4445 1.4402 1.2219 1.3772 1.4528 1.2091 1.4908 1.4845 1.409 1.5363 1.1167 1.1127 1.5399 1.1169 1.1078 1.1049 1.1039 1.1035 1.1052 1.5165 1.528 1.1105 1.1152 1.501 1.113 1.1198 1.0952 1.0941 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">8 13 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 1 1 1 6 6 19 1 1 1 7 7 21 2 2 5 10 10 10 12 12 23 11 11 11 13 13 25 3 3 4 3 3 3 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">9 14 7 10 10 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 5 11 11 12 23 24 23 24 24 13 25 26 25 26 26 4 12 12 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">113.2789 116.885 112.3036 117.8233 123.5245 110.5666 109.5894 107.8422 110.7085 110.6634 107.3732 110.3017 107.4769 111.7803 109.5769 111.0656 106.4856 110.775 102.0497 109.0376 112.3361 112.1462 110.0104 110.2106 109.273 102.2647 112.2821 112.2971 110.0353 119.4616 122.9181 117.4463 110.4871 110.8424 109.9444 110.0075 109.7016 105.7511 110.8613 111.2068 110.4666 110.97 109.5963 103.5076 121.9402 108.5217 129.5379 102.6148 108.8962 110.2046 111.9598 112.0491 110.7896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">9 9 9 8 8 8 14 14 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 5 5 5 10 10 10 23 23 23 24 24 24 11 11 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">8 8 8 9 9 9 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">6 19 20 7 21 22 4 12 27 28 29 8 15 16 8 15 16 9 17 18 9 17 18 2 11 2 11 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-57.6745 -177.4501 66.203 58.468 -65.364 178.0571 1.8172 -178.0223 -169.4092 71.7981 -49.9191 -53.0927 -175.3971 68.0194 99.9667 -22.3377 -138.9212 54.0177 -65.3909 178.1099 -97.2548 143.3366 26.8373 12.2772 -172.3753 162.0908 -22.5617 53.4729 166.8798 -68.6042 175.1196 -71.4736 53.0424 -65.9505 47.4563 171.9723 -55.4285 66.6418 -168.7334 62.6982 -175.2315 -50.6066 -179.9318 -57.8614 66.7634 6.3688 128.5813 -114.8578 -168.8052 -46.5927 69.9682 -161.7495 74.2865 -40.0588 75.5491 -48.4149 -162.7602 -40.3789 -164.3429 81.3118 -162.5882 17.5884 -38.4889 141.6877 75.2123 -104.6111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</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= 5848 LenP2D= 19489.</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= 3.09D-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 14 out of a maximum of 158</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">0.00127 0.00147 0.00422 0.00440 0.00576 0.00752 0.00909 0.01532 0.01750 0.01995 0.03209 0.03620 0.03984 0.04015 0.04364 0.04933 0.05023 0.05074 0.05426 0.05459 0.05551 0.05771 0.06198 0.06360 0.08890 0.08924 0.09033 0.09103 0.09154 0.09369 0.10153 0.10525 0.10882 0.11627 0.11781 0.12488 0.13249 0.13298 0.16005 0.16013 0.16175 0.16564 0.16815 0.21989 0.22196 0.23217 0.24287 0.24997 0.25235 0.25290 0.27174 0.27582 0.28506 0.29459 0.30886 0.30982 0.31649 0.31895 0.32015 0.32055 0.32287 0.32307 0.32428 0.32638 0.32765 0.33128 0.33139 0.33248 0.33280 0.33449 0.34220 0.34284 0.34572 0.35014 0.37809 0.38512 0.39197 0.47544 0.51134 0.80471 0.98098</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.77518696D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00092079 0.00000059</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 R29 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 A52 A53 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 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">2.79108 2.77753 2.40695 2.63912 2.80375 2.37057 2.79977 2.79282 2.62905 2.90887 2.08394 2.09457 2.92126 2.09605 2.08035 2.08244 2.09962 2.10156 2.08348 2.90470 2.90667 2.09074 2.09391 2.86598 2.08399 2.09365 2.07645 2.08440 2.08430 1.92188 2.01981 1.98472 2.09298 2.20487 1.91811 1.88036 1.90277 1.94577 1.91115 1.90501 1.91519 1.90617 1.93445 1.90145 1.91416 1.89196 1.93751 1.83851 1.91488 1.93975 1.91882 1.91285 1.94027 1.91927 1.84231 1.91391 1.93526 1.91170 2.11478 2.12249 2.04588 1.93974 1.92830 1.91891 1.92345 1.89580 1.85552 1.95326 1.95831 1.89925 1.91124 1.90042 1.83696 2.14181 1.93147 2.20967 1.82806 1.92467 1.92517 1.94002 1.94111 1.90411 -1.03122 -3.13250 1.09313 1.03044 -1.09252 3.13014 0.02961 -3.09006 3.14145 1.05279 -1.05154 -0.94017 -3.06336 1.15458 2.16607 0.04289 -2.02236 0.93626 -1.14694 3.05297 -2.16730 2.03268 -0.05059 -0.02392 3.12523 3.07749 -0.05654 0.97049 3.01065 -1.15156 3.05412 -1.18890 0.93208 -1.11917 0.92099 3.04197 -0.97029 1.15579 -3.01409 1.11581 -3.04130 -0.92799 -3.09916 -0.97308 1.14023 0.14281 2.28374 -1.95679 -3.00637 -0.86545 1.17721 -2.73928 1.38725 -0.63830 1.40018 -0.75647 -2.78203 -0.62605 -2.78271 1.47493 -2.80208 0.36249 -0.61915 2.54542 1.38081 -1.73780</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">-0.00001 0.00001 0.00005 -0.00013 0.00006 -0.00003 0.00003 -0.00006 -0.00010 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00005 0.00005 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00008 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00005 0.00001 0.00000 0.00001 -0.00008 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00005 0.00002 -0.00001 -0.00008 0.00009 -0.00003 0.00035 -0.00024 0.00001 -0.00007 -0.00003 0.00001 -0.00005 -0.00012 0.00005 0.00006 0.00004 0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00008 0.00006 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00008 -0.00172 -0.00179 -0.00179 0.00012 0.00008 0.00011 -0.00042 -0.00047 -0.00044 -0.00015 -0.00019 -0.00021 0.00044 0.00040 0.00038 -0.00006 0.00019 -0.00069 -0.00044 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00005 0.00007 0.00007 0.00010 0.00004 0.00005 0.00008 0.00142 0.00166 0.00169 0.00117 0.00141 0.00143 -0.00021 -0.00025 -0.00020 -0.00064 -0.00068 -0.00063 -0.00057 -0.00061 -0.00056 -0.00019 -0.00012 -0.00021 -0.00013 -0.00010 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00003 0.00004 0.00009 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00001 0.00007 0.00001 0.00001 0.00008 -0.00001 0.00002 -0.00009 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00005 -0.00001 0.00004 -0.00006 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00004 -0.00051 -0.00053 -0.00055 0.00006 0.00008 0.00010 0.00006 0.00008 0.00011 -0.00012 -0.00020 -0.00023 -0.00012 -0.00020 -0.00023 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00006 0.00003 0.00011 0.00009 0.00004 0.00022 0.00020 0.00015 0.00017 0.00015 0.00010 0.00036 0.00035 0.00038 0.00033 0.00032 0.00035 0.00008 0.00012 0.00007 0.00012 0.00015 0.00010 0.00009 0.00013 0.00008 -0.00002 0.00005 -0.00005 0.00002 -0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">-0.00001 -0.00001 0.00003 -0.00009 0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00006 0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00002 0.00004 -0.00004 -0.00002 0.00006 -0.00003 -0.00008 0.00000 0.00004 0.00000 0.00006 0.00009 -0.00001 0.00002 -0.00017 0.00000 0.00001 0.00001 -0.00003 -0.00005 0.00008 -0.00002 0.00007 -0.00004 0.00002 -0.00001 -0.00006 0.00001 0.00001 -0.00006 0.00005 -0.00003 0.00031 -0.00021 0.00003 -0.00010 0.00000 0.00000 -0.00005 -0.00012 0.00003 0.00006 0.00008 0.00002 0.00002 -0.00004 -0.00004 0.00004 -0.00009 0.00008 -0.00004 0.00004 -0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00012 -0.00222 -0.00232 -0.00234 0.00018 0.00016 0.00021 -0.00037 -0.00039 -0.00033 -0.00027 -0.00039 -0.00044 0.00032 0.00020 0.00014 -0.00009 0.00019 -0.00071 -0.00043 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00005 0.00004 0.00003 0.00013 0.00011 0.00009 0.00029 0.00028 0.00025 0.00021 0.00020 0.00017 0.00178 0.00201 0.00207 0.00150 0.00173 0.00179 -0.00013 -0.00013 -0.00013 -0.00052 -0.00053 -0.00053 -0.00048 -0.00048 -0.00048 -0.00022 -0.00007 -0.00026 -0.00011 -0.00011 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">2.79107 2.77751 2.40698 2.63903 2.80378 2.37057 2.79977 2.79280 2.62903 2.90883 2.08394 2.09458 2.92127 2.09605 2.08037 2.08244 2.09963 2.10156 2.08348 2.90467 2.90669 2.09068 2.09396 2.86596 2.08400 2.09366 2.07644 2.08439 2.08431 1.92181 2.01979 1.98476 2.09294 2.20485 1.91817 1.88033 1.90270 1.94577 1.91119 1.90501 1.91525 1.90626 1.93444 1.90147 1.91399 1.89197 1.93753 1.83852 1.91486 1.93970 1.91889 1.91283 1.94034 1.91922 1.84234 1.91390 1.93520 1.91171 2.11480 2.12243 2.04593 1.93971 1.92862 1.91870 1.92348 1.89569 1.85552 1.95325 1.95826 1.89913 1.91127 1.90048 1.83705 2.14183 1.93149 2.20963 1.82802 1.92471 1.92509 1.94011 1.94107 1.90415 -1.03128 -3.13251 1.09316 1.03044 -1.09253 3.13012 0.02958 -3.08994 3.13922 1.05047 -1.05388 -0.93999 -3.06320 1.15479 2.16570 0.04250 -2.02270 0.93599 -1.14733 3.05253 -2.16698 2.03289 -0.05045 -0.02401 3.12542 3.07679 -0.05697 0.97050 3.01066 -1.15157 3.05415 -1.18888 0.93207 -1.11912 0.92103 3.04199 -0.97016 1.15590 -3.01400 1.11610 -3.04102 -0.92774 -3.09895 -0.97288 1.14040 0.14459 2.28575 -1.95472 -3.00487 -0.86372 1.17900 -2.73941 1.38712 -0.63843 1.39966 -0.75700 -2.78255 -0.62653 -2.78319 1.47445 -2.80230 0.36242 -0.61941 2.54531 1.38070 -1.73776</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">0.000017 0.000004 0.003928 0.000921</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">-4.360210e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 9 10 13 14 13 6 7 10 8 15 16 9 17 18 19 20 21 22 11 12 23 24 13 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.477 1.4698 1.2737 1.3966 1.4837 1.2545 1.4816 1.4779 1.3912 1.5393 1.1028 1.1084 1.5459 1.1092 1.1009 1.102 1.1111 1.1121 1.1025 1.5371 1.5381 1.1064 1.108 1.5166 1.1028 1.1079 1.0988 1.103 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">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 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">8 13 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 1 1 1 6 6 19 1 1 1 7 7 21 2 2 5 10 10 10 12 12 23 11 11 11 13 13 25 3 3 4 3 3 3 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">9 14 7 10 10 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 5 11 11 12 23 24 23 24 24 13 25 26 25 26 26 4 12 12 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">110.1157 115.7267 113.7162 119.9187 126.3298 109.8994 107.7368 109.0209 111.4842 109.5009 109.149 109.7326 109.2153 110.836 108.9448 109.6732 108.4016 111.0114 105.3387 109.7146 111.1395 109.9402 109.5984 111.1693 109.9659 105.5568 109.6591 110.8822 109.5323 121.1681 121.6099 117.2206 111.139 110.4837 109.9455 110.2057 108.6211 106.3133 111.9133 112.203 108.819 109.5058 108.8859 105.2502 122.7166 110.6652 126.6047 104.7401 110.2754 110.3043 111.1551 111.2176 109.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">9 9 9 8 8 8 14 14 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 5 5 5 10 10 10 23 23 23 24 24 24 11 11 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 3 3 3 3 3 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">8 8 8 9 9 9 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">6 19 20 7 21 22 4 12 27 28 29 8 15 16 8 15 16 9 17 18 9 17 18 2 11 2 11 1 19 20 1 19 20 1 19 20 1 21 22 1 21 22 1 21 22 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 3 4 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-59.0844 -179.4789 62.6319 59.0396 -62.5969 179.3437 1.6963 -177.0472 179.9916 60.3206 -60.2486 -53.868 -175.5174 66.1525 124.1066 2.4572 -115.8728 53.644 -65.7148 174.9224 -124.1769 116.4642 -2.8985 -1.3708 179.0623 176.3274 -3.2396 55.6048 172.4976 -65.9796 174.9884 -68.1187 53.4041 -64.1238 52.769 174.2918 -55.5935 66.2219 -172.6947 63.9311 -174.2535 -53.1701 -177.5686 -55.7532 65.3303 8.1826 130.8486 -112.1158 -172.2525 -49.5865 67.4491 -156.9491 79.4835 -36.5721 80.2246 -43.3427 -159.3984 -35.8699 -159.4373 84.5071 -160.5476 20.7693 -35.4749 145.842 79.1144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.05135"
                                 y3="0.870589"
                                 z3="-0.564505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.465781"
                                 y3="-1.9372"
                                 z3="-0.267677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.260763"
                                 y3="-0.381178"
                                 z3="-0.12207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.032124"
                                 y3="1.481598"
                                 z3="-0.497486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.785702"
                                 y3="-0.343528"
                                 z3="0.675609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.0017"
                                 y3="-1.145813"
                                 z3="0.35921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.097649"
                                 y3="1.092066"
                                 z3="0.888784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.768043"
                                 y3="-0.523005"
                                 z3="-0.817663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.869551"
                                 y3="1.656102"
                                 z3="-0.318467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.54719"
                                 y3="-0.806839"
                                 z3="0.189115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.655223"
                                 y3="0.101014"
                                 z3="0.361281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.944856"
                                 y3="-0.652673"
                                 z3="0.039319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.070562"
                                 y3="0.30374"
                                 z3="-0.227321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.475948"
                                 y3="0.368137"
                                 z3="-0.391185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.706353"
                                 y3="-2.197181"
                                 z3="0.125974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.638306"
                                 y3="-1.174112"
                                 z3="1.271314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.731497"
                                 y3="1.165066"
                                 z3="1.805559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.184277"
                                 y3="1.685683"
                                 z3="1.090022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.781859"
                                 y3="-0.947711"
                                 z3="-0.930424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.21381"
                                 y3="-0.610863"
                                 z3="-1.76828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.253329"
                                 y3="1.68337"
                                 z3="-1.233432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.29116"
                                 y3="2.657418"
                                 z3="-0.11594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.699715"
                                 y3="0.506176"
                                 z3="1.394271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.561076"
                                 y3="0.988061"
                                 z3="-0.308032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.210193"
                                 y3="-1.362948"
                                 z3="0.854079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.79829"
                                 y3="-1.317494"
                                 z3="-0.849817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.260004"
                                 y3="-0.319646"
                                 z3="-0.057034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.538052"
                                 y3="0.568771"
                                 z3="-1.46497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.478251"
                                 y3="1.302601"
                                 z3="0.179564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,6,7,8,9,10,13,5,2,4,3,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.1,12.1/rA:29OO1OO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s11;s3s4s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;/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">1.8098645 0.2589312 0.2386968</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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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">1.13234 0.85942 0.94592 0.88032 1.10595 0.98950 1.33940 0.32887 0.17126 0.47422 1.13242 0.85928 0.96733 0.84433 1.31195 1.06648 1.04016 0.44525 0.22564 0.35278 1.13235 0.85931 0.95051 0.87558 0.98039 1.20528 1.25485 0.12652 0.40047 0.46962 1.13244 0.85924 0.97331 0.83207 1.30910 1.07850 1.02683 0.44593 0.20035 0.36077 1.15929 0.83098 0.82454 0.72714 0.94514 0.94897 1.15794 0.06981 0.08994 0.40169 1.17429 0.81423 0.73183 0.62875 0.81706 0.91390 0.91044 0.09505 0.16066 0.13808 1.17430 0.81423 0.73263 0.63963 0.94590 0.78408 0.91237 0.15920 0.08179 0.14742 1.17439 0.81418 0.74915 0.58448 0.95743 0.72548 0.91743 0.20450 0.04890 0.13435 1.17439 0.81419 0.74915 0.57841 0.80403 0.87989 0.91721 0.11371 0.13924 0.12906 1.17451 0.81409 0.79074 0.22958 0.88249 0.86795 0.75153 0.02774 0.05918 0.14361 1.17421 0.81420 0.72123 0.65605 0.85858 0.91071 0.92860 0.09880 0.15259 0.21247 1.17420 0.81417 0.72198 0.66324 0.85603 0.90099 0.94196 0.07296 0.12735 0.24824 1.17458 0.81394 0.80581 0.22647 0.85777 0.87587 0.73567 0.03651 0.08319 0.16182 1.17433 0.81432 0.75337 0.66247 0.75565 0.92302 0.97201 0.10358 0.15579 0.19414 0.49890 0.24286 0.51015 0.26307 0.50816 0.26082 0.51235 0.25547 0.51416 0.26243 0.51575 0.27349 0.51593 0.28599 0.51401 0.26261 0.50766 0.24898 0.50270 0.24016 0.50247 0.23660 0.49430 0.22420 0.51507 0.25099 0.51487 0.24856 0.51264 0.24730</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7754 1.1536 1.1966</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8341</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.4430 -90.7422 -81.1236</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0082 2.0879 1.8809</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9933 -8.3059 1.3126 -2.0082 2.0879 1.8809</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-137.4295 6.5711 10.1430 19.7619 -29.7266 6.7662 -3.4850 -1.8379 11.9395 2.1585</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4338.9244 -657.0445 -242.2293 -185.1465 44.4378 71.0094 9.9205 -34.6811 13.3885 -922.7854 -817.3940 -147.9699 38.4466 -20.7641 7.4109</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="4.311463"
                                 y3="0.893867"
                                 z3="-0.301582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.390697"
                                 y3="-2.039168"
                                 z3="-0.285156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.385392"
                                 y3="-0.392049"
                                 z3="0.081146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.083898"
                                 y3="1.351629"
                                 z3="-0.745606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.779537"
                                 y3="-0.299391"
                                 z3="0.37543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.988831"
                                 y3="-1.142996"
                                 z3="0.230511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.071563"
                                 y3="1.096635"
                                 z3="0.762739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.979253"
                                 y3="-0.476467"
                                 z3="-0.741224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.091301"
                                 y3="1.70967"
                                 z3="-0.224183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.52361"
                                 y3="-0.835308"
                                 z3="0.109018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.690002"
                                 y3="0.088337"
                                 z3="0.300602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.008327"
                                 y3="-0.690875"
                                 z3="0.156608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.164429"
                                 y3="0.216856"
                                 z3="-0.216967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.597294"
                                 y3="0.372716"
                                 z3="-0.303222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.666667"
                                 y3="-2.131816"
                                 z3="-0.136309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.467546"
                                 y3="-1.261708"
                                 z3="1.223127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.505867"
                                 y3="1.10911"
                                 z3="1.78328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.151967"
                                 y3="1.701805"
                                 z3="0.768985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.939534"
                                 y3="-1.016622"
                                 z3="-0.76252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.545351"
                                 y3="-0.447225"
                                 z3="-1.763651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.629543"
                                 y3="1.798812"
                                 z3="-1.231952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.421653"
                                 y3="2.703923"
                                 z3="0.119176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.645971"
                                 y3="0.585713"
                                 z3="1.287891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.672618"
                                 y3="0.897238"
                                 z3="-0.456461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.262098"
                                 y3="-1.253086"
                                 z3="1.070768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.88542"
                                 y3="-1.458404"
                                 z3="-0.632861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.438678"
                                 y3="-0.261468"
                                 z3="0.008651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.611047"
                                 y3="0.54494"
                                 z3="-1.392626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.616708"
                                 y3="1.345532"
                                 z3="0.216188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,6,7,8,9,10,13,5,2,4,3,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.1,12.1/rA:29OO1OO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s11;s3s4s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.896465 0.000000 8.799736 5.065393 0.000000 7.422808 4.876713 2.327621 0.000000 2.879733 2.322084 6.172645 5.256957 0.000000 2.486219 2.796308 7.413865 6.637318 1.481574 0.000000 2.488181 3.708996 6.661308 5.377630 1.477896 2.478021 0.000000 1.476977 3.940529 8.405397 7.295893 2.473261 1.539307 2.894103 0.000000 1.469803 4.620689 7.772476 6.207508 2.473173 2.890492 1.545863 2.415571 0.000000 4.184073 1.273703 4.929053 4.304322 1.391235 2.487317 2.560452 3.576751 3.630561 0.000000 5.101584 2.457091 3.732940 2.901930 2.500911 3.880065 2.975983 4.817296 4.147574 1.537100 0.000000 6.531546 2.787178 2.396963 2.478440 3.814322 5.018113 4.495341 6.058315 5.649232 2.536499 1.538144 0.000000 7.506961 4.211082 1.396563 1.254454 5.006021 6.317597 5.399023 7.196369 6.431384 3.849019 2.531241 1.516610 0.000000 9.922453 6.455505 1.483681 2.733338 7.438409 8.735204 7.776356 9.624095 8.791210 6.252578 4.952473 3.771386 2.439378 0.000000 3.447815 2.282713 7.266747 6.750899 2.099204 1.102775 3.403723 2.197495 3.865883 2.516707 4.048110 4.900783 6.286847 8.636758 0.000000 2.771901 3.513739 7.983049 7.323037 2.119910 1.108399 2.778939 2.176493 3.326462 3.176447 4.467536 5.607896 6.945726 9.336617 1.801822 0.000000 2.766434 4.320188 7.255356 6.139997 2.119781 2.777827 1.109179 3.325363 2.175618 3.242415 3.667954 5.124837 6.078599 8.399821 3.770183 2.619040 0.000000 3.432390 3.960508 5.959840 4.512113 2.133897 3.428836 1.100876 3.875454 2.178867 2.695799 2.493092 4.010907 4.669951 6.961941 4.220252 3.788214 1.792520 0.000000 2.063226 4.686726 9.383822 8.365666 3.434375 2.192561 3.875245 1.101981 3.337430 4.504757 5.834624 7.015959 8.215431 10.637949 2.608011 2.483870 4.113704 4.907241 0.000000 2.126758 3.830415 8.142666 6.944008 2.777701 2.184146 3.307295 1.111072 2.688553 3.576090 4.741960 5.881335 6.917686 9.294790 2.501635 3.096818 4.010414 4.094004 1.808375 0.000000 2.124470 4.543010 7.465481 5.751514 2.776444 3.304863 2.187050 2.690617 1.112100 3.629289 4.036561 5.443939 6.091213 8.401020 4.080643 4.012037 3.095579 2.489255 3.671933 2.483161 0.000000 2.060365 5.643323 8.398597 6.700652 3.432507 3.872791 2.195516 3.341569 1.102528 4.574375 4.876465 6.403962 7.048046 9.324931 4.900985 4.116678 2.480188 2.564755 4.113855 3.672884 1.808926 0.000000 5.215126 3.230968 4.049139 3.265766 2.738445 4.161522 2.814572 5.161223 4.185313 2.185626 1.106373 2.183001 2.956904 5.205057 4.515183 4.509787 3.233177 2.178876 6.161942 5.286402 4.306995 4.732681 0.000000 4.986489 3.127694 3.966859 2.470697 2.852548 4.247434 3.009442 4.858813 3.857601 2.180010 1.108047 2.163810 2.594108 4.954900 4.519789 4.962160 3.894111 2.340546 5.937406 4.616015 3.509770 4.512042 1.772152 0.000000 7.050140 3.081197 2.495820 3.280109 4.210445 5.318873 4.939301 6.545297 6.254095 2.976520 2.205462 1.102802 2.152485 3.956591 5.149945 5.731677 5.368532 4.525295 7.435077 6.512282 6.208442 6.990599 2.457681 3.079411 0.000000 6.636587 2.374635 2.810122 3.057017 3.973899 4.960163 4.912600 5.947296 5.913667 2.596548 2.166284 1.107912 2.148332 4.152069 4.628341 5.669006 5.631453 4.601936 6.840466 5.638656 5.599397 6.786424 3.066584 2.655383 1.756814 0.000000 10.816496 7.063066 2.058711 3.798097 8.226484 9.471233 8.650856 10.447097 9.734480 6.986618 5.766705 4.453571 3.316687 1.098809 9.296587 10.030390 9.221317 7.877210 11.429290 10.141815 9.381710 10.297178 5.992465 5.899693 4.422128 4.751459 0.000000 9.988410 6.627596 2.133584 2.730543 7.645891 8.913002 7.998279 9.666511 8.857354 6.464831 5.224193 4.111807 2.734183 1.103019 8.789989 9.619096 8.734355 7.193696 10.684113 9.217466 8.336986 9.409379 5.642590 5.038710 4.529533 4.297782 1.816273 0.000000 9.951918 6.913498 2.133907 2.709283 7.578626 8.958140 7.711691 9.814213 8.726737 6.516982 5.085282 4.143780 2.734082 1.102967 8.990578 9.504488 8.275742 6.800549 10.861486 9.543431 8.384702 9.140383 5.141410 5.009735 4.328571 4.743991 1.816908 1.797015 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8557029 0.2447487 0.2250875</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= 168 168 168 168 168 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="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= 5799 LenP2D= 19250.</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= 3.24D-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">-706.426797169821</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.336326675733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090470494088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.623958359166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287631683433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.635213926102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011255566936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.708631653588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073417727486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.712854612328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004222958740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713057195160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202582833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713131199181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074004020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713137272202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006073021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713227824764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090552562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713227936681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713228010843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713228046285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713228060415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713228061169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713228061181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.713228061172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-706.713228061</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.040378506001e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.492007437868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.162069104915e+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=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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">-3.05061435e-01 4.53851371e-01 4.70779923e-01</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 8 7 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">0.018737696 0.008217872 0.000381737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010742450 -0.063478196 -0.029671150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001928502 -0.018620493 0.005045180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010096244 0.066260762 -0.015695101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000860051 0.006952198 -0.010560593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001722983 -0.013454496 0.006986062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003122009 0.002332920 0.011686145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007994920 -0.005560741 0.000587367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003422131 0.009098616 0.005053470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018892953 0.047772400 0.031512021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000531660 0.010778244 -0.000309434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007641086 -0.010658432 -0.000722162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004526266 -0.055945465 0.014083712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005745617 -0.003560182 0.001741132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947690 0.009662743 0.001318541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000417738 0.002375190 -0.003905132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001158531 0.000828545 -0.005942770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001691002 -0.003643060 -0.002056329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004188788 -0.006821448 -0.000918212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004351066 -0.004529814 -0.002599708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007387576 0.000973155 -0.002176564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007622959 0.001949761 0.001028810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206880 -0.000867001 -0.002397820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697229 -0.003478846 0.002353286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001072375 0.005618686 -0.004051507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074497 0.006326110 0.004809589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006469428 0.002355616 -0.001337053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212317 0.003734711 -0.005163190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002623283 0.005380646 0.000919673</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066260762</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014906550</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">-706.727435307622</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727444653527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009345905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727444461606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000191922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727444683985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727444687104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727444687939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727444687953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727444687968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-706.727444688</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.034634131494e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.463269279649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.148077842528e+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=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="170">-18.808715 -18.771750 -18.762471 -18.733058 -14.039121 -10.030014 -10.002521 -9.956127 -9.951545 -9.951018 -9.950402 -9.936039 -9.916597 -9.913307 -1.009135 -0.951730 -0.940905 -0.930996 -0.858084 -0.732789 -0.716996 -0.678080 -0.657103 -0.614261 -0.596124 -0.556740 -0.506923 -0.494966 -0.469070 -0.446412 -0.437837 -0.435504 -0.431753 -0.426739 -0.414328 -0.407544 -0.405420 -0.381546 -0.372034 -0.369008 -0.356575 -0.349603 -0.341055 -0.335148 -0.325579 -0.314881 -0.304679 -0.302033 -0.272625 -0.259356 -0.231493 -0.229282 -0.205729 -0.199764 -0.046438 -0.024940 0.038558 0.043222 0.075089 0.079000 0.089857 0.090673 0.101888 0.105765 0.112202 0.120224 0.126424 0.142136 0.145863 0.158654 0.162705 0.166040 0.169457 0.173794 0.176391 0.182708 0.187762 0.192439 0.200966 0.206702 0.213063 0.223328 0.227774 0.239011 0.249290 0.253746 0.272675 0.277446 0.279391 0.298049 0.301607 0.307935 0.320495 0.325313 0.340816 0.344691 0.348393 0.367793 0.382471 0.391068 0.406194 0.412029 0.423662 0.443500 0.455839 0.473355 0.483460 0.503017 0.505311 0.514766 0.521907 0.554967 0.620130 0.646756 0.661032 0.675523 0.700358 0.713513 0.755274 0.784302 0.811211 0.828396 0.835240 0.847383 0.852826 0.865173 0.868184 0.892925 0.908175 0.927463 0.939297 0.952223 0.986564 0.990974 1.008051 1.033114 1.040262 1.049858 1.074423 1.088241 1.101331 1.111987 1.125673 1.145804 1.160891 1.196784 1.230747 1.248531 1.299107 1.384015 1.463184 1.475298 1.637551 1.673847 1.686940 1.716594 22.369427 22.437793 22.457071 22.502194 22.530775 22.583997 22.602214 22.633670 22.665228 31.500334 41.497284 41.507677 41.539466 41.555934</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2097S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T08:19:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O N 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">-0.227221 -0.245615 -0.254876 -0.218538 -0.155429 -0.384291 -0.391545 -0.310292 -0.299276 0.258585 -0.527435 -0.521115 0.228364 -0.508678 0.258246 0.226779 0.231019 0.232181 0.223411 0.210764 0.198077 0.223386 0.243356 0.257141 0.260929 0.281500 0.233939 0.236574 0.240059</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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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  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">1.13243 0.85934 0.95083 0.90097 1.08793 0.98642 1.32496 0.33582 0.19665 0.46845 1.13251 0.85921 0.96992 0.86836 1.30422 1.03551 1.03886 0.46447 0.24146 0.38046 1.13242 0.85926 0.95416 0.89033 0.96961 1.19881 1.24223 0.14442 0.41139 0.46049 1.13253 0.85917 0.97597 0.85542 1.30627 1.04674 1.02391 0.45900 0.24110 0.35325 1.15920 0.83109 0.81949 0.69739 0.95548 0.95909 1.16156 0.07189 0.09221 0.40226 1.17428 0.81422 0.73362 0.61929 0.81279 0.90646 0.93107 0.06748 0.14221 0.16549 1.17429 0.81424 0.73405 0.63021 0.94065 0.78856 0.91846 0.13061 0.07802 0.16493 1.17442 0.81418 0.74633 0.60378 0.94015 0.73699 0.90831 0.17338 0.05894 0.14434 1.17441 0.81418 0.74602 0.59881 0.77909 0.87483 0.93212 0.08166 0.13446 0.15466 1.17457 0.81417 0.78946 0.24120 0.87160 0.85740 0.74201 0.04076 0.04830 0.15996 1.17422 0.81420 0.72122 0.66322 0.85000 0.90578 0.93392 0.10286 0.15861 0.20535 1.17421 0.81417 0.72395 0.66207 0.84591 0.90367 0.94784 0.06230 0.12966 0.24221 1.17469 0.81396 0.80705 0.25900 0.84215 0.84230 0.73602 0.03600 0.08368 0.16087 1.17437 0.81434 0.75167 0.67176 0.75738 0.91080 0.96091 0.11202 0.15963 0.19215 0.50291 0.23142 0.51154 0.26194 0.51116 0.25787 0.51471 0.24774 0.51489 0.26055 0.51211 0.28506 0.51174 0.29295 0.51480 0.26168 0.51078 0.25266 0.50380 0.22842 0.50724 0.23703 0.49728 0.21431 0.51303 0.25191 0.50993 0.24836 0.51003 0.24964</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 O N 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">-0.243784 -0.294990 -0.263122 -0.253364 -0.149659 -0.366917 -0.374008 -0.300814 -0.290256 0.260568 -0.529372 -0.506002 0.244264 -0.505036 0.265675 0.226515 0.230977 0.237542 0.224562 0.202832 0.195306 0.223516 0.236557 0.267779 0.255734 0.288402 0.235059 0.241712 0.240327</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.75287314e-01 6.13199765e-01 5.40502972e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6997 1.5586 1.3738</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1923</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.3348 -90.6521 -81.6000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9863 0.1043 2.2472</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1942 -8.1231 0.9289 -2.9863 0.1043 2.2472</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-167.1151 16.9143 13.7594 19.1149 -30.2293 -1.4740 2.1295 -1.9196 12.6094 -3.0559</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4610.5193 -670.8730 -210.4052 -264.5907 27.9815 37.0166 12.1276 -23.8505 9.2167 -964.4122 -870.4299 -145.7495 43.8816 -17.7774 2.8732</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">-706.7274447</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.864E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.455E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.3486813,-6.039324,0.6906427,-2.2202415,0.0775078,1.670755</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H15N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2752873 0.6131998 0.540503</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="4.31146333"
                        y3="0.89386652"
                        z3="-0.3015822">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000823 0.000010636 -0.000008323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000213 -0.000001954 -0.000025102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000013911 -0.000003304 0.000000999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000064 -0.000006357 -0.000001902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008976 0.000009192 0.000011007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008051 0.000002605 -0.000020289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002798 -0.000017392 0.000004468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013646 0.000006612 0.000007275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004157 -0.000003824 0.000001468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001658 -0.000000988 0.000019168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012429 -0.000004011 0.000031917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011822 -0.000010607 -0.000006947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017427 0.000001542 0.000019104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000808 -0.000001911 -0.000005424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002056 0.000004770 -0.000002983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002162 0.000001271 0.000002342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002646 0.000005254 0.000002408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001962 0.000005996 -0.000007379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000956 0.000003368 -0.000003901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003596 0.000008818 -0.000006112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002514 0.000002170 -0.000000445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005112 0.000003387 0.000004967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003192 0.000001258 -0.000014484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002247 -0.000000321 -0.000013421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002353 0.000001537 0.000002981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009815 0.000000520 -0.000004952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002356 -0.000008138 0.000002727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000494 -0.000003617 0.000002199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000216 -0.000006512 0.000008631</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.39069674"
                        y3="-2.03916798"
                        z3="-0.28515551"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.38539239"
                        y3="-0.39204856"
                        z3="0.08114557"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.08389809"
                        y3="1.35162941"
                        z3="-0.74560622"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.7795371"
                        y3="-0.29939118"
                        z3="0.37542989"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.98883089"
                        y3="-1.1429955"
                        z3="0.23051095"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.07156328"
                        y3="1.09663476"
                        z3="0.76273898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.97925258"
                        y3="-0.47646656"
                        z3="-0.7412243"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.09130101"
                        y3="1.70966983"
                        z3="-0.22418301"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.52360995"
                        y3="-0.83530778"
                        z3="0.1090184"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.69000177"
                        y3="0.08833688"
                        z3="0.30060202"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0083267"
                        y3="-0.69087466"
                        z3="0.156608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.16442863"
                        y3="0.21685615"
                        z3="-0.21696714"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.59729411"
                        y3="0.37271583"
                        z3="-0.3032225"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.66666684"
                        y3="-2.13181631"
                        z3="-0.13630918"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.46754644"
                        y3="-1.26170751"
                        z3="1.22312694"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.50586734"
                        y3="1.10910966"
                        z3="1.78327971"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.15196664"
                        y3="1.70180513"
                        z3="0.76898514"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.93953382"
                        y3="-1.01662182"
                        z3="-0.76252029"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.5453514"
                        y3="-0.44722511"
                        z3="-1.76365117"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.62954259"
                        y3="1.79881172"
                        z3="-1.23195236"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.42165252"
                        y3="2.70392306"
                        z3="0.11917606"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.64597062"
                        y3="0.58571331"
                        z3="1.28789094"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.67261841"
                        y3="0.89723838"
                        z3="-0.45646121"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.26209849"
                        y3="-1.2530863"
                        z3="1.07076838"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.88541983"
                        y3="-1.45840425"
                        z3="-0.63286136"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.43867848"
                        y3="-0.26146762"
                        z3="0.00865149"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.61104701"
                        y3="0.54493992"
                        z3="-1.39262642"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.61670794"
                        y3="1.34553162"
                        z3="0.2161884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H15NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,6,7,8,9,10,13,5,2,4,3,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.1,12.1/rA:29OO1OO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s11;s3s4s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000294206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H15NO4)]</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="4.31146"
                        y3="0.89387"
                        z3="-0.30158"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.3907"
                        y3="-2.03917"
                        z3="-0.28516"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.38539"
                        y3="-0.39205"
                        z3="0.08115"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.0839"
                        y3="1.35163"
                        z3="-0.74561"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.77954"
                        y3="-0.29939"
                        z3="0.37543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.98883"
                        y3="-1.1430"
                        z3="0.23051"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.07156"
                        y3="1.09664"
                        z3="0.76274"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.97925"
                        y3="-0.47647"
                        z3="-0.74122"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.0913"
                        y3="1.70967"
                        z3="-0.22418"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.52361"
                        y3="-0.83531"
                        z3="0.10902"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6900"
                        y3="0.08834"
                        z3="0.3006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.00833"
                        y3="-0.69088"
                        z3="0.15661"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.16443"
                        y3="0.21686"
                        z3="-0.21697"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.59729"
                        y3="0.37272"
                        z3="-0.30322"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.66667"
                        y3="-2.13182"
                        z3="-0.13631"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.46755"
                        y3="-1.26171"
                        z3="1.22313"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.50587"
                        y3="1.10911"
                        z3="1.78328"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.15197"
                        y3="1.70181"
                        z3="0.76899"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.93953"
                        y3="-1.01662"
                        z3="-0.76252"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.54535"
                        y3="-0.44723"
                        z3="-1.76365"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.62954"
                        y3="1.79881"
                        z3="-1.23195"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.42165"
                        y3="2.70392"
                        z3="0.11918"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.64597"
                        y3="0.58571"
                        z3="1.28789"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.67262"
                        y3="0.89724"
                        z3="-0.45646"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2621"
                        y3="-1.25309"
                        z3="1.07077"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.88542"
                        y3="-1.4584"
                        z3="-0.63286"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.43868"
                        y3="-0.26147"
                        z3="0.00865"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.61105"
                        y3="0.54494"
                        z3="-1.39263"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.61671"
                        y3="1.34553"
                        z3="0.21619"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C9H15NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</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/C9H15NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,6,7,8,9,10,13,5,2,4,3,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.1,12.1/rA:29OO1OO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s11;s3s4s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;/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-29189.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=000294206-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000294206</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 16 14 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 15.9949146 14.0030740 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 0 2 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">0.000087 0.000025 0.031985 0.008240</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">-1.249344e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">905.0005743039</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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="4.311463"
                                 y3="0.893867"
                                 z3="-0.301582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.390697"
                                 y3="-2.039168"
                                 z3="-0.285156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.385392"
                                 y3="-0.392049"
                                 z3="0.081146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.083898"
                                 y3="1.351629"
                                 z3="-0.745606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.779537"
                                 y3="-0.299391"
                                 z3="0.37543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.988831"
                                 y3="-1.142996"
                                 z3="0.230511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.071563"
                                 y3="1.096635"
                                 z3="0.762739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.979253"
                                 y3="-0.476467"
                                 z3="-0.741224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.091301"
                                 y3="1.70967"
                                 z3="-0.224183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.52361"
                                 y3="-0.835308"
                                 z3="0.109018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.690002"
                                 y3="0.088337"
                                 z3="0.300602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.008327"
                                 y3="-0.690875"
                                 z3="0.156608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.164429"
                                 y3="0.216856"
                                 z3="-0.216967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.597294"
                                 y3="0.372716"
                                 z3="-0.303222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.666667"
                                 y3="-2.131816"
                                 z3="-0.136309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.467546"
                                 y3="-1.261708"
                                 z3="1.223127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.505867"
                                 y3="1.10911"
                                 z3="1.78328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.151967"
                                 y3="1.701805"
                                 z3="0.768985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.939534"
                                 y3="-1.016622"
                                 z3="-0.76252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.545351"
                                 y3="-0.447225"
                                 z3="-1.763651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.629543"
                                 y3="1.798812"
                                 z3="-1.231952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.421653"
                                 y3="2.703923"
                                 z3="0.119176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.645971"
                                 y3="0.585713"
                                 z3="1.287891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.672618"
                                 y3="0.897238"
                                 z3="-0.456461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.262098"
                                 y3="-1.253086"
                                 z3="1.070768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.88542"
                                 y3="-1.458404"
                                 z3="-0.632861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.438678"
                                 y3="-0.261468"
                                 z3="0.008651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.611047"
                                 y3="0.54494"
                                 z3="-1.392626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.616708"
                                 y3="1.345532"
                                 z3="0.216188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,6,7,8,9,10,13,5,2,4,3,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.1,12.1/rA:29OO1OO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s11;s3s4s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 4.896465 0.000000 8.799736 5.065393 0.000000 7.422807 4.876713 2.327621 0.000000 2.879732 2.322084 6.172644 5.256956 0.000000 2.486220 2.796308 7.413865 6.637318 1.481574 0.000000 2.488181 3.708996 6.661307 5.377630 1.477896 2.478022 0.000000 1.476978 3.940529 8.405397 7.295893 2.473262 1.539307 2.894104 0.000000 1.469803 4.620689 7.772476 6.207508 2.473173 2.890493 1.545863 2.415571 0.000000 4.184073 1.273702 4.929052 4.304322 1.391235 2.487317 2.560452 3.576751 3.630561 0.000000 5.101584 2.457092 3.732940 2.901930 2.500911 3.880065 2.975983 4.817297 4.147574 1.537101 0.000000 6.531546 2.787179 2.396963 2.478440 3.814323 5.018114 4.495341 6.058316 5.649232 2.536500 1.538144 0.000000 7.506961 4.211082 1.396563 1.254454 5.006021 6.317598 5.399023 7.196370 6.431384 3.849019 2.531242 1.516610 0.000000 9.922453 6.455505 1.483681 2.733337 7.438409 8.735204 7.776355 9.624095 8.791210 6.252578 4.952473 3.771386 2.439378 0.000000 3.447815 2.282713 7.266747 6.750898 2.099204 1.102774 3.403723 2.197495 3.865883 2.516707 4.048110 4.900784 6.286847 8.636758 0.000000 2.771901 3.513739 7.983048 7.323036 2.119910 1.108398 2.778940 2.176493 3.326463 3.176447 4.467536 5.607896 6.945726 9.336616 1.801822 0.000000 2.766434 4.320188 7.255356 6.139996 2.119781 2.777828 1.109180 3.325363 2.175618 3.242415 3.667955 5.124837 6.078599 8.399821 3.770183 2.619041 0.000000 3.432389 3.960508 5.959840 4.512113 2.133897 3.428836 1.100875 3.875454 2.178867 2.695799 2.493093 4.010908 4.669952 6.961942 4.220252 3.788213 1.792520 0.000000 2.063227 4.686725 9.383822 8.365666 3.434375 2.192561 3.875246 1.101980 3.337430 4.504757 5.834624 7.015959 8.215431 10.637949 2.608011 2.483870 4.113705 4.907241 0.000000 2.126758 3.830414 8.142666 6.944007 2.777701 2.184146 3.307295 1.111073 2.688553 3.576090 4.741960 5.881335 6.917686 9.294790 2.501634 3.096818 4.010415 4.094003 1.808376 0.000000 2.124469 4.543011 7.465481 5.751514 2.776444 3.304863 2.187050 2.690618 1.112099 3.629290 4.036561 5.443940 6.091214 8.401020 4.080643 4.012037 3.095579 2.489255 3.671933 2.483161 0.000000 2.060364 5.643323 8.398598 6.700652 3.432507 3.872792 2.195516 3.341569 1.102527 4.574376 4.876465 6.403963 7.048047 9.324932 4.900984 4.116679 2.480188 2.564755 4.113855 3.672883 1.808925 0.000000 5.215126 3.230969 4.049138 3.265766 2.738445 4.161523 2.814572 5.161224 4.185314 2.185626 1.106373 2.183001 2.956904 5.205056 4.515183 4.509787 3.233178 2.178877 6.161942 5.286402 4.306995 4.732681 0.000000 4.986488 3.127693 3.966859 2.470698 2.852548 4.247434 3.009441 4.858813 3.857601 2.180010 1.108047 2.163810 2.594109 4.954901 4.519789 4.962159 3.894110 2.340546 5.937405 4.616014 3.509771 4.512042 1.772152 0.000000 7.050139 3.081197 2.495819 3.280108 4.210444 5.318873 4.939300 6.545297 6.254095 2.976520 2.205461 1.102801 2.152485 3.956591 5.149944 5.731676 5.368532 4.525295 7.435077 6.512281 6.208442 6.990599 2.457680 3.079410 0.000000 6.636587 2.374636 2.810121 3.057016 3.973899 4.960163 4.912600 5.947296 5.913667 2.596547 2.166284 1.107912 2.148331 4.152068 4.628341 5.669006 5.631453 4.601936 6.840466 5.638656 5.599398 6.786424 3.066584 2.655382 1.756813 0.000000 10.816496 7.063066 2.058711 3.798096 8.226483 9.471232 8.650855 10.447096 9.734480 6.986617 5.766704 4.453571 3.316686 1.098809 9.296587 10.030389 9.221316 7.877210 11.429290 10.141814 9.381710 10.297179 5.992464 5.899693 4.422128 4.751458 0.000000 9.988410 6.627596 2.133584 2.730543 7.645891 8.913002 7.998279 9.666512 8.857354 6.464831 5.224193 4.111807 2.734182 1.103019 8.789989 9.619095 8.734355 7.193696 10.684113 9.217466 8.336986 9.409379 5.642589 5.038710 4.529533 4.297782 1.816272 0.000000 9.951918 6.913498 2.133908 2.709282 7.578626 8.958140 7.711691 9.814213 8.726737 6.516982 5.085282 4.143780 2.734082 1.102966 8.990579 9.504488 8.275741 6.800550 10.861486 9.543430 8.384702 9.140383 5.141410 5.009736 4.328571 4.743991 1.816908 1.797015 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H15NO4</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="-4.321284"
                                 y3="-0.889036"
                                 z3="-0.253935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.398043"
                                 y3="2.040114"
                                 z3="-0.314223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.371482"
                                 y3="0.407819"
                                 z3="0.181206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.078529"
                                 y3="-1.368948"
                                 z3="-0.586383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.796703"
                                 y3="0.330818"
                                 z3="0.402806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.003257"
                                 y3="1.168052"
                                 z3="0.207028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.094909"
                                 y3="-1.047248"
                                 z3="0.845732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.982277"
                                 y3="0.461107"
                                 z3="-0.747548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1030"
                                 y3="-1.701382"
                                 z3="-0.126663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.537037"
                                 y3="0.854255"
                                 z3="0.129325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.673177"
                                 y3="-0.060955"
                                 z3="0.375194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.993971"
                                 y3="0.710753"
                                 z3="0.214393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.153677"
                                 y3="-0.21267"
                                 z3="-0.10573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.587262"
                                 y3="-0.373257"
                                 z3="-0.155114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.675583"
                                 y3="2.140144"
                                 z3="-0.197667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.494076"
                                 y3="1.329287"
                                 z3="1.187664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.541798"
                                 y3="-1.015909"
                                 z3="1.860418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.176075"
                                 y3="-1.652047"
                                 z3="0.889204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.941672"
                                 y3="1.000327"
                                 z3="-0.803783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.535808"
                                 y3="0.388008"
                                 z3="-1.762341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.628919"
                                 y3="-1.833714"
                                 z3="-1.12391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.438578"
                                 y3="-2.679901"
                                 z3="0.254724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.616449"
                                 y3="-0.515685"
                                 z3="1.382201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.664324"
                                 y3="-0.901447"
                                 z3="-0.346792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.237001"
                                 y3="1.311375"
                                 z3="1.106783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.881604"
                                 y3="1.44392"
                                 z3="-0.608594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.425373"
                                 y3="0.27326"
                                 z3="0.139788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.614296"
                                 y3="-0.591863"
                                 z3="-1.235915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.59927"
                                 y3="-1.323008"
                                 z3="0.405567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H15NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">186.10059999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H15NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,6,7,8,9,10,13,5,2,4,3,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.1,12.1/rA:29OO1OO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s11;s3s4s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8557027 0.2447487 0.2250875</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= 5799 LenP2D= 19250.</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= 3.24D-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">-706.433635670352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.256423353992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.177212316359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.630866073386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.374442719394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.652845055457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021978982071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.718128268694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065283213237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727022340933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008894072239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727500394307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000478053374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727514420011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014025704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727517654991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003234981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727451054842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066600150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727450791797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000263045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727451331800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000540004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727451379104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727451428188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727451429449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727451429516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727451429546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-706.727451429539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-706.727451430</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">7.034633867329e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.463269207852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.148077795386e+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=   402653184 MDV=   296905173</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905173 LenY=   296875832</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= 402652720 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=108149006.</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= 6.96D-15 1.11D-09 XBig12= 1.52D+02 5.54D+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= 6.96D-15 1.11D-09 XBig12= 5.91D+01 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.96D-15 1.11D-09 XBig12= 1.91D-01 3.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.96D-15 1.11D-09 XBig12= 7.63D-05 8.16D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 6.96D-15 1.11D-09 XBig12= 6.53D-09 8.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.96D-15 1.11D-09 XBig12= 7.40D-13 9.57D-08.</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 403 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 116.54 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">154.624 3.353 111.076 -0.520 -2.345 83.931</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">209.902 21.282 217.114 -5.473 -5.884 142.323</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">PT1158.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T08:24:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.80872 -18.77175 -18.76247 -18.73306 -14.03912 -10.03001 -10.00253 -9.95613 -9.95154 -9.95102 -9.95040 -9.93604 -9.91660 -9.91331 -1.00914 -0.95173 -0.94090 -0.93100 -0.85808 -0.73279 -0.71700 -0.67808 -0.65710 -0.61426 -0.59612 -0.55674 -0.50692 -0.49497 -0.46907 -0.44641 -0.43784 -0.43550 -0.43175 -0.42674 -0.41433 -0.40754 -0.40542 -0.38155 -0.37203 -0.36901 -0.35658 -0.34960 -0.34106 -0.33515 -0.32558 -0.31488 -0.30468 -0.30203 -0.27262 -0.25936 -0.23149 -0.22928 -0.20573 -0.19976</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.04644 -0.02494 0.03856 0.04322 0.07509 0.07900 0.08986 0.09067 0.10188 0.10576 0.11220 0.12022 0.12643 0.14214 0.14586 0.15865 0.16270 0.16604 0.16946 0.17379 0.17638 0.18271 0.18776 0.19244 0.20097 0.20670 0.21306 0.22332 0.22777 0.23901 0.24928 0.25374 0.27267 0.27745 0.27938 0.29805 0.30160 0.30793 0.32050 0.32532 0.34082 0.34469 0.34838 0.36779 0.38247 0.39107 0.40619 0.41202 0.42366 0.44350 0.45583 0.47334 0.48345 0.50301 0.50530 0.51477 0.52191 0.55496 0.62012 0.64676 0.66102 0.67552 0.70035 0.71351 0.75527 0.78429 0.81121 0.82839 0.83524 0.84738 0.85282 0.86518 0.86818 0.89292 0.90818 0.92746 0.93930 0.95222 0.98657 0.99097 1.00805 1.03311 1.04026 1.04986 1.07442 1.08824 1.10133 1.11199 1.12567 1.14581 1.16090 1.19679 1.23074 1.24853 1.29910 1.38401 1.46319 1.47530 1.63755 1.67384 1.68695 1.71659 22.36943 22.43779 22.45707 22.50219 22.53077 22.58400 22.60221 22.63367 22.66523 31.50033 41.49728 41.50768 41.53947 41.55594</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 O N 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">-0.243807 -0.294945 -0.263119 -0.253367 -0.149600 -0.366901 -0.374071 -0.300834 -0.290152 0.260453 -0.529366 -0.506012 0.244265 -0.505028 0.265672 0.226514 0.230976 0.237554 0.224565 0.202831 0.195289 0.223501 0.236557 0.267790 0.255738 0.288409 0.235057 0.241709 0.240322</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 O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.243807 -0.294945 -0.263119 -0.253367 -0.149600 0.125284 0.094459 0.126562 0.128638 0.260453 -0.025019 0.038135 0.244265 0.212059</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.67979419e-01 -5.89723102e-01 5.69578707e-01</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.54624358e+02 3.35276513e+00 1.11076054e+02 -5.20398673e-01 -2.34459537e+00 8.39308328e+01</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">27.6354 30.6961 45.2524 65.3194 91.5650 98.7244 139.5779 160.6663 187.1377 215.1779 241.6212 283.1056 301.3103 349.7467 395.3591 404.6431 451.0951 500.6104 541.7421 563.2102 574.0865 609.0281 657.0156 748.5795 793.8091 813.0204 832.0454 859.9096 896.7894 940.0238 956.6528 1010.8129 1015.0583 1024.9012 1050.5216 1070.7553 1088.1526 1110.8485 1113.4994 1136.8192 1148.9335 1160.1420 1182.7007 1193.1473 1215.9191 1242.3511 1259.2711 1273.6401 1300.8867 1328.4229 1341.5544 1353.3366 1355.3601 1367.1193 1418.0854 1423.4977 1445.2643 1447.5823 1450.0382 1453.1312 1454.6735 1458.1440 1461.9306 1464.2023 1581.3462 1638.9062 2950.7081 2960.8377 2978.5444 2984.4078 2986.5100 3003.8641 3005.7033 3039.0901 3080.8936 3082.9765 3085.2171 3090.6055 3096.0611 3106.0275 3149.8024</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000009335 0.000008436 -0.000004819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000000075 -0.000043717 -0.000021199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000002899 0.000004971 0.000007528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000007164 0.000005361 -0.000014696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000025265 0.000055562 -0.000017613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000011589 -0.000006852 -0.000002309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000001617 0.000003912 -0.000004730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000003568 -0.000008743 0.000002862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000005409 -0.000003538 0.000001837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000003982 -0.000004044 0.000013198</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.390697"
                        y3="-2.039168"
                        z3="-0.285156"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.385392"
                        y3="-0.392049"
                        z3="0.081146"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.083898"
                        y3="1.351629"
                        z3="-0.745606"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.779537"
                        y3="-0.299391"
                        z3="0.37543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.988831"
                        y3="-1.142996"
                        z3="0.230511"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.071563"
                        y3="1.096635"
                        z3="0.762739"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.979253"
                        y3="-0.476467"
                        z3="-0.741224"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.091301"
                        y3="1.70967"
                        z3="-0.224183"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.52361"
                        y3="-0.835308"
                        z3="0.109018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.690002"
                        y3="0.088337"
                        z3="0.300602"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.008327"
                        y3="-0.690875"
                        z3="0.156608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.164429"
                        y3="0.216856"
                        z3="-0.216967"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.597294"
                        y3="0.372716"
                        z3="-0.303222"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.666667"
                        y3="-2.131816"
                        z3="-0.136309"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.467546"
                        y3="-1.261708"
                        z3="1.223127"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.505867"
                        y3="1.10911"
                        z3="1.78328"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.151967"
                        y3="1.701805"
                        z3="0.768985"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.939534"
                        y3="-1.016622"
                        z3="-0.76252"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.545351"
                        y3="-0.447225"
                        z3="-1.763651"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.629543"
                        y3="1.798812"
                        z3="-1.231952"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.421653"
                        y3="2.703923"
                        z3="0.119176"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.645971"
                        y3="0.585713"
                        z3="1.287891"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.672618"
                        y3="0.897238"
                        z3="-0.456461"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.262098"
                        y3="-1.253086"
                        z3="1.070768"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.88542"
                        y3="-1.458404"
                        z3="-0.632861"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.438678"
                        y3="-0.261468"
                        z3="0.008651"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.611047"
                        y3="0.54494"
                        z3="-1.392626"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.616708"
                        y3="1.345532"
                        z3="0.216188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">186.10059999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H15NO4/c1-13-9(12)3-2-8(11)10-4-6-14-7-5-10/h2-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,11,12,6,7,8,9,10,13,5,2,4,3,1/E:(4,5)(6,7)/CRV:8.3,9.3,11.1,12.1/rA:29OO1OO1NCCCCC3CCC3CHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s2s5;s10;s11;s3s4s12;s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
