<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052808</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.2666"
                        y3="-1.5577"
                        z3="1.2331"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.3785"
                        y3="0.2847"
                        z3="-0.5254"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.1326"
                        y3="-0.9700"
                        z3="-1.9013"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.7923"
                        y3="-1.6818"
                        z3="-0.4806"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0526"
                        y3="0.6978"
                        z3="0.9499"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5888"
                        y3="0.5837"
                        z3="0.5542"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.0090"
                        y3="0.5851"
                        z3="-0.2522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3000"
                        y3="2.0083"
                        z3="1.7061"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1677"
                        y3="-0.4434"
                        z3="1.0820"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0589"
                        y3="1.5108"
                        z3="-0.3206"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5106"
                        y3="-0.5478"
                        z3="0.7194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2838"
                        y3="1.4066"
                        z3="-0.6829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9162"
                        y3="-0.7437"
                        z3="-0.9840"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0686"
                        y3="0.3772"
                        z3="-0.1631"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3032"
                        y3="-2.7789"
                        z3="0.4971"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.8714"
                        y3="1.2694"
                        z3="-1.4318"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.2930"
                        y3="-0.1224"
                        z3="1.6404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.0433"
                        y3="0.7275"
                        z3="0.0877"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.8264"
                        y3="1.3763"
                        z3="-0.9896"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3266"
                        y3="2.0421"
                        z3="2.0871"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.6240"
                        y3="2.1012"
                        z3="2.5636"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1563"
                        y3="2.8879"
                        z3="1.0692"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.2624"
                        y3="-1.1661"
                        z3="1.7697"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.6544"
                        y3="2.3185"
                        z3="-0.7345"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6494"
                        y3="2.1597"
                        z3="-1.3724"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.8321"
                        y3="-2.6178"
                        z3="-0.8700"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.4208"
                        y3="-1.4838"
                        z3="0.2913"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.3008"
                        y3="-3.2127"
                        z3="0.4243"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9503"
                        y3="-3.4809"
                        z3="1.0301"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7150"
                        y3="-2.6138"
                        z3="-0.5036"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.9281"
                        y3="1.0436"
                        z3="-1.6094"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.8298"
                        y3="2.2742"
                        z3="-0.9978"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.3669"
                        y3="1.2130"
                        z3="-2.4024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1332999999999</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/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,16,15,10,12,7,9,5,6,14,11,13,4,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s3s4s7;s2s11s12;s1;s2;s5;s7;s7;s8;s8;s8;s9;s10;s12;s4;s4;s15;s15;s15;s16;s16;s16;/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-1722.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=000052808.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000052808</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">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 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 15 14 16 13 13 26 27 6 7 8 17 9 10 13 18 19 20 21 22 11 23 12 24 14 14 25 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3621 1.4263 1.3622 1.4262 1.2275 1.3788 1.0146 1.0149 1.5206 1.5403 1.5331 1.0988 1.3805 1.3804 1.5198 1.098 1.0969 1.0955 1.0959 1.0954 1.3949 1.0864 1.3946 1.0855 1.3949 1.3949 1.0845 1.0947 1.0934 1.0946 1.0951 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 14 13 13 26 6 6 6 7 7 8 5 5 9 5 5 5 13 13 18 5 5 5 20 20 21 6 6 11 6 6 12 1 1 9 10 10 14 3 3 4 2 2 11 1 1 1 28 28 29 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">15 16 26 27 27 7 8 17 8 17 17 9 10 10 13 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 9 14 14 14 25 25 4 7 7 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">117.0289 117.0304 120.8309 122.5778 116.5903 112.9013 110.3547 108.55 110.3219 107.4565 107.0258 118.9369 118.9492 122.1139 113.6937 109.5009 111.6251 108.6609 107.2654 105.7466 110.4338 111.0312 112.2361 107.6561 107.4787 107.8157 118.9377 121.3328 119.7295 118.9487 122.0578 118.9935 119.4582 120.5461 119.9957 120.0003 115.9653 124.0344 123.577 124.0561 112.3507 120.5235 119.4728 120.0037 110.4945 108.2604 110.625 108.6579 110.0879 108.6517 107.1094 111.6185 111.6181 106.8623 106.8654 112.3865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">15 15 11 11 11 16 16 14 14 14 26 26 27 27 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 10 10 5 5 9 9 5 5 18 18 19 19 6 6 23 23 6 6 24 24 1 1 9 9 10 10 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">11 11 15 15 15 14 14 16 16 16 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">9 14 28 29 30 11 12 31 32 33 3 7 3 7 9 10 9 10 9 10 13 18 19 13 18 19 13 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 3 4 3 4 3 4 1 14 1 14 14 25 14 25 2 12 2 12 2 11 2 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">89.9581 -90.0057 -61.4628 179.6574 60.709 179.9895 0.043 179.9799 63.335 -63.3717 -0.8973 -179.4841 178.7168 0.13 -119.4136 60.6211 116.6104 -63.3549 -0.3845 179.6502 61.2245 -177.0337 -60.2844 -174.7814 -53.0396 63.7097 -58.4366 63.3051 -179.9455 -173.8027 -54.4609 66.2908 60.7462 -179.9121 -59.1604 -55.867 63.4748 -175.7735 -179.9773 0.0276 -0.0132 179.9916 179.9633 0.0102 -0.0007 -179.9539 -88.134 90.4449 149.6588 -31.7624 35.7725 -145.6486 -179.953 0.011 0.0422 -179.9938 0.0169 179.9916 179.9715 -0.0538 0.0223 179.9685 -179.9414 0.0049 179.9278 -0.019 -0.0447 -179.9915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">167</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8515 NPrTT= 43165 LenC2= 7813 LenP2D= 25681.</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= 194 RedAO= T EigKep= 3.98D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 24 out of a maximum of 167</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="93">0.00098 0.00309 0.00376 0.00463 0.00777 0.01214 0.01363 0.01800 0.01956 0.02115 0.02142 0.02170 0.02188 0.02238 0.02256 0.02294 0.02403 0.02540 0.02631 0.03600 0.04019 0.04393 0.05001 0.05438 0.05523 0.05545 0.05877 0.09891 0.10136 0.10256 0.10722 0.10782 0.13489 0.14465 0.15642 0.15820 0.15973 0.15993 0.16005 0.16015 0.16027 0.16043 0.16064 0.16071 0.16107 0.16253 0.16382 0.17547 0.18897 0.21470 0.22534 0.23459 0.23861 0.24353 0.24740 0.25130 0.25378 0.27938 0.28155 0.29962 0.30627 0.31105 0.33828 0.33971 0.34061 0.34109 0.34158 0.34173 0.34194 0.34210 0.34215 0.34265 0.34389 0.34564 0.35324 0.35359 0.35776 0.36775 0.38706 0.41245 0.42836 0.45191 0.45303 0.45384 0.46614 0.48120 0.48652 0.49600 0.49933 0.54733 0.56039 0.59371 0.90347</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.78441529D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00146556 0.00000105 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000053 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="157">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 R30 R31 R32 R33 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 A54 A55 A56 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 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="157">2.65200 2.79239 2.65895 2.76970 2.39739 2.61505 1.92725 1.92975 2.89821 2.94557 2.93781 2.09451 2.67797 2.67706 2.90626 2.08678 2.09515 2.08918 2.08702 2.09007 2.67131 2.07106 2.66693 2.07076 2.70179 2.67580 2.06765 2.09278 2.07983 2.08061 2.07849 2.09165 2.09253 2.07526 2.05052 2.05860 2.13031 2.09416 1.99314 1.92018 1.88255 1.90830 1.87964 1.87595 2.10251 2.12431 2.05600 2.05831 1.91071 1.91748 1.83547 1.87818 1.85184 1.93238 1.93534 1.93684 1.89172 1.88472 1.88097 2.13461 2.10759 2.04086 2.11044 2.09763 2.07508 2.02403 2.17823 2.07823 2.10994 2.07917 2.09396 2.12335 2.11705 2.04260 2.04182 2.16437 2.07680 1.92707 1.82553 1.94014 1.91586 1.91768 1.93589 1.83318 1.94002 1.94446 1.91508 1.91442 1.91509 2.37825 -0.84313 -1.00050 -3.06042 1.13249 -3.07989 0.04038 3.10408 1.03414 -1.10766 -0.00333 -3.12514 3.12183 0.00002 -2.22578 0.94556 1.90411 -1.20773 -0.13722 3.03412 1.26844 -2.91855 -0.89153 -2.85505 -0.75885 1.26816 -0.82176 1.27444 -2.98173 -3.04695 -0.94644 1.14352 1.03413 3.13464 -1.05859 -1.00150 1.09901 -3.09422 -3.09957 0.02487 0.01342 3.13785 3.09823 -0.03524 -0.01438 3.13533 2.54931 -0.61199 0.41437 -2.74692 -1.55437 1.56751 3.07268 0.00605 -0.05238 -3.11901 -0.00417 -3.12947 3.12941 0.00410 0.03733 -3.08406 3.09684 -0.02455 -3.09601 0.02386 0.02915 -3.13416</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="157">-0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00006 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00006 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00014 0.00006 0.00003 0.00004 0.00004 -0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00010 -0.00013 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="157">0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00008 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00016 -0.00001 -0.00001 0.00002 0.00006 0.00012 -0.00001 -0.00003 0.00003 -0.00015 0.00002 -0.00006 0.00018 0.00000 0.00004 0.00005 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00007 -0.00008 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00010 -0.00034 -0.00029 -0.00029 0.00002 0.00015 0.00017 0.00020 0.00018 0.00020 0.00016 0.00018 0.00014 0.00117 0.00131 0.00126 0.00141 0.00113 0.00128 -0.00029 -0.00014 -0.00012 -0.00040 -0.00026 -0.00023 -0.00022 -0.00007 -0.00004 -0.00020 -0.00017 -0.00018 0.00000 0.00003 0.00001 -0.00015 -0.00012 -0.00013 0.00031 0.00013 0.00017 -0.00001 -0.00033 -0.00021 -0.00018 -0.00006 0.00096 0.00100 0.00089 0.00093 0.00076 0.00080 -0.00017 -0.00006 0.00000 0.00012 0.00009 -0.00007 -0.00003 -0.00019 0.00020 0.00009 0.00008 -0.00004 -0.00011 0.00002 0.00006 0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="157">-0.00005 0.00001 -0.00008 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00028 0.00008 -0.00011 -0.00005 0.00008 -0.00004 -0.00004 0.00001 0.00002 0.00004 0.00003 0.00002 -0.00001 0.00003 0.00005 0.00000 0.00009 -0.00008 0.00003 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00008 -0.00012 -0.00013 0.00004 0.00008 0.00035 -0.00013 -0.00024 0.00024 -0.00011 -0.00014 -0.00012 0.00019 -0.00009 -0.00020 0.00033 0.00003 -0.00002 -0.00006 -0.00007 0.00017 0.00006 -0.00008 -0.00007 -0.00001 -0.00007 0.00007 -0.00005 -0.00001 0.00005 0.00008 -0.00013 0.00007 -0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00001 0.00014 -0.00015 0.00003 -0.00002 -0.00002 -0.00006 0.00000 -0.00004 0.00001 0.00002 0.00007 0.00000 -0.00014 0.00007 0.00007 0.00003 -0.00003 0.00022 0.00068 -0.00141 -0.00139 -0.00145 -0.00071 -0.00109 0.00043 0.00041 0.00050 0.00029 0.00040 -0.00032 -0.00021 -0.00036 0.00047 -0.00084 -0.00001 -0.00045 0.00038 0.00029 0.00039 0.00051 0.00056 0.00065 0.00078 0.00046 0.00056 0.00068 0.00017 0.00023 0.00012 -0.00035 -0.00029 -0.00040 -0.00028 -0.00021 -0.00032 0.00040 0.00064 -0.00039 -0.00015 -0.00026 -0.00068 0.00055 0.00013 0.00095 0.00084 0.00067 0.00056 0.00078 0.00067 0.00039 -0.00004 0.00016 -0.00027 -0.00029 -0.00013 0.00013 0.00029 -0.00052 -0.00016 -0.00005 0.00032 0.00023 -0.00015 0.00007 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="157">-0.00004 0.00003 -0.00008 0.00004 -0.00003 0.00003 0.00001 0.00001 0.00021 0.00006 -0.00015 -0.00004 0.00008 -0.00006 -0.00003 -0.00003 0.00002 0.00004 0.00004 0.00002 0.00000 0.00004 0.00003 0.00000 0.00011 -0.00006 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00011 -0.00010 -0.00015 0.00006 0.00008 0.00018 -0.00014 -0.00026 0.00027 -0.00005 -0.00002 -0.00012 0.00015 -0.00006 -0.00036 0.00035 -0.00003 0.00016 -0.00006 -0.00003 0.00022 0.00009 -0.00009 -0.00009 -0.00004 -0.00009 0.00005 -0.00003 -0.00003 0.00003 0.00009 -0.00012 0.00005 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00001 0.00021 -0.00023 0.00004 -0.00002 -0.00002 -0.00008 -0.00003 -0.00003 -0.00001 0.00006 0.00008 -0.00001 -0.00011 0.00005 0.00004 0.00006 -0.00002 0.00024 0.00058 -0.00175 -0.00168 -0.00174 -0.00069 -0.00094 0.00059 0.00061 0.00068 0.00050 0.00056 -0.00014 -0.00007 0.00081 0.00178 0.00043 0.00140 0.00068 0.00165 0.00000 0.00024 0.00039 0.00016 0.00040 0.00055 0.00025 0.00049 0.00064 -0.00003 0.00006 -0.00006 -0.00036 -0.00026 -0.00038 -0.00043 -0.00033 -0.00045 0.00071 0.00077 -0.00022 -0.00016 -0.00058 -0.00088 0.00037 0.00007 0.00190 0.00183 0.00156 0.00149 0.00154 0.00147 0.00022 -0.00010 0.00016 -0.00016 -0.00020 -0.00020 0.00010 0.00010 -0.00032 -0.00007 0.00003 0.00028 0.00013 -0.00013 0.00013 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="157">2.65196 2.79242 2.65887 2.76975 2.39736 2.61508 1.92726 1.92976 2.89842 2.94563 2.93766 2.09448 2.67804 2.67700 2.90623 2.08676 2.09517 2.08922 2.08706 2.09010 2.67131 2.07110 2.66696 2.07076 2.70190 2.67574 2.06766 2.09279 2.07984 2.08060 2.07849 2.09168 2.09251 2.07537 2.05042 2.05845 2.13037 2.09424 1.99333 1.92004 1.88230 1.90857 1.87959 1.87592 2.10238 2.12447 2.05594 2.05796 1.91106 1.91745 1.83563 1.87812 1.85181 1.93260 1.93543 1.93675 1.89163 1.88468 1.88088 2.13467 2.10756 2.04084 2.11048 2.09773 2.07496 2.02408 2.17825 2.07819 2.10997 2.07918 2.09392 2.12337 2.11727 2.04237 2.04186 2.16435 2.07678 1.92699 1.82550 1.94011 1.91584 1.91774 1.93598 1.83317 1.93991 1.94451 1.91513 1.91447 1.91507 2.37850 -0.84255 -1.00225 -3.06210 1.13075 -3.08058 0.03944 3.10468 1.03475 -1.10697 -0.00283 -3.12458 3.12169 -0.00005 -2.22498 0.94734 1.90454 -1.20633 -0.13654 3.03577 1.26844 -2.91831 -0.89114 -2.85489 -0.75845 1.26871 -0.82151 1.27492 -2.98110 -3.04698 -0.94637 1.14346 1.03377 3.13438 -1.05897 -1.00193 1.09868 -3.09467 -3.09886 0.02564 0.01319 3.13769 3.09765 -0.03613 -0.01401 3.13540 2.55121 -0.61016 0.41593 -2.74544 -1.55283 1.56898 3.07290 0.00595 -0.05221 -3.11917 -0.00436 -3.12967 3.12951 0.00420 0.03702 -3.08413 3.09687 -0.02428 -3.09588 0.02373 0.02928 -3.13429</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">0.000145 0.000025 0.007747 0.001466</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">-2.882978e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 15 14 16 13 13 26 27 6 7 8 17 9 10 13 18 19 20 21 22 11 23 12 24 14 14 25 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4034 1.4777 1.4071 1.4657 1.2686 1.3838 1.0199 1.0212 1.5337 1.5587 1.5546 1.1084 1.4171 1.4166 1.5379 1.1043 1.1087 1.1055 1.1044 1.106 1.4136 1.096 1.4113 1.0958 1.4297 1.416 1.0942 1.1074 1.1006 1.101 1.0999 1.1069 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 14 13 13 26 6 6 6 7 7 8 5 5 9 5 5 5 13 13 18 5 5 5 20 20 21 6 6 11 6 6 12 1 1 9 10 10 14 3 3 4 2 2 11 1 1 1 28 28 29 2 2 2 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">15 16 26 27 27 7 8 17 8 17 17 9 10 10 13 18 19 18 19 19 20 21 22 21 22 22 11 23 23 12 24 24 9 14 14 14 25 25 4 7 7 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">118.9037 117.4861 117.9493 122.0577 119.9863 114.1987 110.0185 107.8624 109.3377 107.6955 107.4839 120.4647 121.7142 117.8001 117.9327 109.4756 109.8634 105.1646 107.6119 106.1024 110.7172 110.8867 110.9728 108.3874 107.9868 107.7719 122.3043 120.7559 116.9329 120.9195 120.1855 118.8934 115.9686 124.8035 119.0738 120.8906 119.1275 119.9753 121.6593 121.2983 117.0325 116.9878 124.0093 118.9919 110.4129 104.595 111.1619 109.7704 109.875 110.9186 105.0336 111.1551 111.4092 109.7263 109.688 109.7266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">15 15 11 11 11 16 16 14 14 14 26 26 27 27 7 7 8 8 17 17 6 6 6 8 8 8 17 17 17 6 6 6 7 7 7 17 17 17 5 5 10 10 5 5 9 9 5 5 18 18 19 19 6 6 23 23 6 6 24 24 1 1 9 9 10 10 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 11 15 15 15 14 14 16 16 16 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">9 14 28 29 30 11 12 31 32 33 3 7 3 7 9 10 9 10 9 10 13 18 19 13 18 19 13 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 3 4 3 4 3 4 1 14 1 14 14 25 14 25 2 12 2 12 2 11 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">136.2639 -48.3079 -57.3244 -175.3493 64.887 -176.4649 2.3137 177.8509 59.2519 -63.464 -0.1908 -179.0573 178.8677 0.0011 -127.5278 54.1764 109.0977 -69.198 -7.862 173.8422 72.6763 -167.2206 -51.0811 -163.5822 -43.4791 72.6604 -47.0833 73.0198 -170.8407 -174.5775 -54.2268 65.5187 59.2512 179.6019 -60.6526 -57.3819 62.9688 -177.2857 -177.5924 1.4247 0.7687 179.7858 177.5155 -2.0192 -0.8239 179.6414 146.0645 -35.0646 23.7419 -157.3872 -89.0591 89.8118 176.0517 0.3464 -3.0009 -178.7061 -0.2388 -179.3055 179.3017 0.2351 2.139 -176.7035 177.4359 -1.4067 -177.3885 1.3673 1.6703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.2666"
                                 y3="-1.5577"
                                 z3="1.2331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.3785"
                                 y3="0.2847"
                                 z3="-0.5254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.1326"
                                 y3="-0.9700"
                                 z3="-1.9013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.7923"
                                 y3="-1.6818"
                                 z3="-0.4806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.0526"
                                 y3="0.6978"
                                 z3="0.9499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5888"
                                 y3="0.5837"
                                 z3="0.5542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.0090"
                                 y3="0.5851"
                                 z3="-0.2522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3000"
                                 y3="2.0083"
                                 z3="1.7061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.1677"
                                 y3="-0.4434"
                                 z3="1.0820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0589"
                                 y3="1.5108"
                                 z3="-0.3206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5106"
                                 y3="-0.5478"
                                 z3="0.7194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2838"
                                 y3="1.4066"
                                 z3="-0.6829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9162"
                                 y3="-0.7437"
                                 z3="-0.9840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.0686"
                                 y3="0.3772"
                                 z3="-0.1631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.3032"
                                 y3="-2.7789"
                                 z3="0.4971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.8714"
                                 y3="1.2694"
                                 z3="-1.4318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.2930"
                                 y3="-0.1224"
                                 z3="1.6404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.0433"
                                 y3="0.7275"
                                 z3="0.0877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.8264"
                                 y3="1.3763"
                                 z3="-0.9896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.3266"
                                 y3="2.0421"
                                 z3="2.0871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.6240"
                                 y3="2.1012"
                                 z3="2.5636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1563"
                                 y3="2.8879"
                                 z3="1.0692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.2624"
                                 y3="-1.1661"
                                 z3="1.7697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.6544"
                                 y3="2.3185"
                                 z3="-0.7345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.6494"
                                 y3="2.1597"
                                 z3="-1.3724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8321"
                                 y3="-2.6178"
                                 z3="-0.8700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.4208"
                                 y3="-1.4838"
                                 z3="0.2913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.3008"
                                 y3="-3.2127"
                                 z3="0.4243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.9503"
                                 y3="-3.4809"
                                 z3="1.0301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.7150"
                                 y3="-2.6138"
                                 z3="-0.5036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.9281"
                                 y3="1.0436"
                                 z3="-1.6094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.8298"
                                 y3="2.2742"
                                 z3="-0.9978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.3669"
                                 y3="1.2130"
                                 z3="-2.4024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1332999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6,13H2,1-3H3">
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                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13215 0.85961 0.93000 0.88709 1.28468 0.99992 1.20672 0.41569 0.15139 0.40852 1.13220 0.85947 0.93837 0.88151 1.07524 1.19994 1.20013 0.24738 0.34941 0.34168 1.13245 0.85924 0.97263 0.83186 1.06906 1.28982 1.04703 0.31524 0.42861 0.27152 1.15915 0.83128 0.82944 0.70831 1.07672 1.00173 1.06621 0.36022 0.23215 0.34428 1.17429 0.81402 0.72489 0.59964 0.86945 0.89918 0.86898 0.06408 0.12810 0.09576 1.17430 0.81390 0.75508 0.34775 0.89674 0.88535 0.84749 -0.15068 -0.21770 -0.04380 1.17423 0.81412 0.72741 0.65403 0.90646 0.88982 0.90060 0.17735 0.16323 0.13829 1.17423 0.81426 0.72720 0.68985 0.92440 0.88064 0.91489 0.22836 0.14999 0.22135 1.17430 0.81394 0.74922 0.54822 0.91326 0.89011 0.85465 0.19498 0.24518 0.25514 1.17429 0.81393 0.74707 0.55277 0.92132 0.88870 0.84279 0.15932 0.18968 0.16900 1.17429 0.81389 0.76593 0.28595 0.90144 0.83165 0.85784 -0.00679 0.02130 0.09082 1.17426 0.81400 0.74593 0.53224 0.92560 0.88187 0.85731 0.04891 0.16875 0.23270 1.17454 0.81403 0.79438 0.21912 0.78872 0.88387 0.81708 0.07843 0.12515 0.09640 1.17432 0.81386 0.77386 0.28159 0.78120 0.92788 0.88008 0.01686 0.06714 0.09757 1.17431 0.81432 0.74882 0.66975 0.97505 0.77253 0.91086 0.19351 0.09442 0.17478 1.17427 0.81429 0.74864 0.67856 0.94688 0.85430 0.86637 0.21938 0.13043 0.13150 0.52322 0.26137 0.51766 0.28347 0.51382 0.24640 0.51637 0.27472 0.51333 0.24876 0.51548 0.26475 0.51740 0.22344 0.52238 0.24693 0.52038 0.23303 0.49281 0.18061 0.49684 0.19075 0.51943 0.26809 0.51786 0.25362 0.51791 0.25282 0.51683 0.23370 0.51684 0.26166 0.51670 0.26016</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0145 0.4267 0.4636</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0797</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.1334 -82.2133 -102.1017</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.0892 -16.1233 -5.8972</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0161 4.9361 -14.9522 8.0892 -16.1233 -5.8972</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-54.5360 -34.9876 4.9601 1.9480 -13.6205 -16.3675 16.0702 10.7268 -8.6942 -1.1546</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3150.5914 -1106.2384 -753.9100 233.0161 -115.9872 43.6432 -15.4487 -2.7772 -10.5832 -641.5538 -714.8514 -324.3112 -32.8000 26.2919 17.8275</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.946719"
                                 y3="-1.710485"
                                 z3="1.444134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.232372"
                                 y3="-0.076722"
                                 z3="-0.536472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.884648"
                                 y3="-0.707175"
                                 z3="-1.258454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.699229"
                                 y3="-1.422879"
                                 z3="-0.977331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.292517"
                                 y3="0.795023"
                                 z3="1.008959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.85307"
                                 y3="0.556237"
                                 z3="0.536615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.34394"
                                 y3="0.835374"
                                 z3="-0.14105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.372409"
                                 y3="2.115173"
                                 z3="1.826072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.072768"
                                 y3="-0.480723"
                                 z3="1.105885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.246634"
                                 y3="1.375311"
                                 z3="-0.447365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.273195"
                                 y3="-0.703504"
                                 z3="0.73574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.096021"
                                 y3="1.173116"
                                 z3="-0.832201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.710906"
                                 y3="-0.490499"
                                 z3="-0.828522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.875224"
                                 y3="0.148976"
                                 z3="-0.241476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.794874"
                                 y3="-2.663274"
                                 z3="0.698252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.88173"
                                 y3="0.840501"
                                 z3="-1.477326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.569156"
                                 y3="-0.035014"
                                 z3="1.689392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.298233"
                                 y3="1.23368"
                                 z3="0.246387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.013302"
                                 y3="1.541614"
                                 z3="-0.929166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.382862"
                                 y3="2.249715"
                                 z3="2.253993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.641293"
                                 y3="2.110758"
                                 z3="2.653816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.153023"
                                 y3="2.990471"
                                 z3="1.186541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.492266"
                                 y3="-1.140856"
                                 z3="1.873591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.81601"
                                 y3="2.184946"
                                 z3="-0.917561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.538486"
                                 y3="1.830284"
                                 z3="-1.586871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.923621"
                                 y3="-2.301226"
                                 z3="-1.444517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.748301"
                                 y3="-1.247968"
                                 z3="-0.648764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.200696"
                                 y3="-3.18343"
                                 z3="-0.078172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.131785"
                                 y3="-3.386768"
                                 z3="1.456119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.652515"
                                 y3="-2.152552"
                                 z3="0.233663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.928088"
                                 y3="0.505135"
                                 z3="-1.526528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.840728"
                                 y3="1.884025"
                                 z3="-1.110586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.422755"
                                 y3="0.779537"
                                 z3="-2.483198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1332999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,16,15,10,12,7,9,5,6,14,11,13,4,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s3s4s7;s2s11s12;s1;s2;s5;s7;s7;s8;s8;s8;s9;s10;s12;s4;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.871391 0.000000 7.414728 8.173416 0.000000 5.247003 6.098391 2.316748 0.000000 4.943488 5.802818 3.757247 3.004971 0.000000 3.714894 4.271181 4.590436 3.101166 1.533668 0.000000 6.081552 6.651027 2.449863 2.492935 1.558730 2.596455 0.000000 5.782422 6.465260 4.877632 4.525890 1.554622 2.530093 2.539946 0.000000 2.388526 3.712748 5.366150 3.482203 2.562072 1.417119 3.739990 3.541990 0.000000 4.232104 3.770918 5.148377 3.758450 2.577450 1.416638 3.158903 3.199191 2.426453 0.000000 1.403377 2.418626 6.472701 4.385460 3.877440 2.479436 4.945184 4.735419 1.413596 2.833918 0.000000 3.771013 2.492698 6.283756 4.600454 3.874922 2.460316 4.506109 4.470335 2.803110 1.411278 2.451843 0.000000 6.217881 6.961724 1.268645 1.383824 2.653437 3.335637 1.537927 3.953222 4.120446 3.953189 5.228150 5.086667 0.000000 2.510774 1.407058 6.889347 4.892629 4.398981 2.866160 5.265064 5.116939 2.450831 2.459384 1.429725 1.415971 5.653175 0.000000 1.477672 2.899344 8.162725 5.876336 6.159376 4.868149 7.115476 7.127857 3.626715 5.183954 2.481453 4.466125 7.026888 3.104447 0.000000 4.334366 1.465664 8.904638 6.977241 6.656201 5.153164 7.348195 7.186897 4.904759 4.288384 3.753141 2.878713 7.735672 2.455932 4.265071 0.000000 4.822912 6.214011 3.808294 3.009069 1.108368 2.150215 2.169881 2.163491 2.602132 3.456711 4.014971 4.609939 2.801955 4.849187 6.054992 7.239376 0.000000 7.007291 7.683751 2.524945 3.333407 2.190167 3.523111 1.104278 2.642202 4.640309 4.113004 5.918865 5.501364 2.114988 6.286983 8.105714 8.368845 2.584870 0.000000 6.388310 6.463873 2.944048 2.981473 2.198467 2.790355 1.108704 2.886355 4.108286 2.813225 5.117277 4.126952 2.150875 5.129331 7.352855 6.952230 3.088667 1.768558 0.000000 6.689057 7.547206 4.830719 4.939307 2.203426 3.495297 2.781745 1.105546 4.441865 4.230583 5.718869 5.544732 4.137424 6.187724 8.045011 8.287516 2.490156 2.429138 3.281841 0.000000 5.379503 6.222187 5.810848 5.176006 2.204723 2.742330 3.512390 1.104405 3.401784 3.478976 4.482558 4.530383 4.814198 4.959555 6.804056 7.013107 2.528909 3.691112 3.878671 1.792269 0.000000 6.242854 6.432645 5.206953 4.945537 2.207031 2.835097 2.797361 1.106018 4.047611 2.985415 5.058423 4.234901 4.313308 5.132260 7.528940 6.938069 3.095090 2.927820 2.704715 1.789043 1.785681 0.000000 2.541173 4.562204 5.412098 3.616348 2.781388 2.190390 4.012020 3.760175 1.095959 3.431948 2.145421 3.898516 4.252531 3.426686 3.808473 5.855447 2.360145 4.771959 4.626738 4.471713 3.535817 4.505331 0.000000 5.327725 4.652931 5.003438 4.070195 2.797042 2.183734 2.968964 3.155118 3.428197 1.095802 3.929545 2.164936 3.942887 3.441657 6.257361 4.918295 3.846810 3.792830 2.289564 4.080647 3.666242 2.619871 4.353883 0.000000 4.678749 2.758489 6.913986 5.377065 4.742013 3.442663 5.188288 5.198504 3.897156 2.166133 3.447461 1.094154 5.789408 2.179513 5.195417 2.546068 5.575478 6.146874 4.608110 6.256822 5.307832 4.760786 4.992637 2.473340 0.000000 5.693285 6.608268 2.534018 1.019857 4.000575 4.046870 3.422565 5.523148 4.236289 4.655910 4.991944 5.348225 2.068333 5.520843 6.117493 7.495620 3.883652 4.152623 3.878279 5.882257 6.156809 5.959727 4.274083 4.984521 6.082765 0.000000 4.271688 5.117766 3.240502 1.021182 2.686639 2.337031 2.672855 4.221971 2.544576 3.029382 3.367897 3.739715 2.111372 3.904775 4.945501 6.061804 2.758991 3.669063 3.075812 4.830277 4.711637 4.636433 2.819817 3.567396 4.599853 1.767471 0.000000 2.133422 3.305454 7.597829 5.283681 6.099091 4.867089 6.848192 7.253594 3.724950 5.187278 2.769972 4.557232 6.539262 3.352243 1.107449 4.579905 5.982332 7.864622 7.087736 8.132292 7.088939 7.659727 3.903016 6.214865 5.277502 5.376226 4.434655 0.000000 2.052912 3.864833 8.877630 6.616589 6.863700 5.680831 7.893823 7.791300 4.340152 6.141202 3.342634 5.493021 7.773697 4.118526 1.100597 5.199742 6.617355 8.832731 8.230469 8.651425 7.378315 8.286798 4.283940 7.229345 6.246280 6.801472 5.728894 1.806189 0.000000 2.137850 2.253597 8.786278 6.507194 6.680770 5.265891 7.616987 7.553075 4.175346 5.302168 2.830721 4.328024 7.623032 2.946448 1.101012 3.455198 6.731441 8.641824 7.709225 8.541558 7.215078 7.814277 4.570788 6.333002 4.862761 6.788516 5.546689 1.807686 1.813517 0.000000 4.756297 2.047980 9.890972 7.886368 7.658320 6.138481 8.393751 8.193253 5.736730 5.357196 4.465076 3.951331 8.724145 3.331394 4.420301 1.099889 8.175730 9.423322 8.030990 9.295578 7.950475 7.979960 6.606839 6.015585 3.639926 8.338568 6.958305 4.810604 5.222049 3.433462 0.000000 4.799413 2.131721 9.103206 7.329693 6.579901 5.148595 7.325239 6.876078 5.081360 4.171952 4.086129 2.848913 7.921180 2.762056 5.004361 1.106853 7.253220 8.276896 6.864975 7.977115 6.653921 6.513529 6.068777 4.670441 2.351607 7.961423 6.423387 5.425375 5.905237 4.258684 1.804633 0.000000 4.878814 2.135220 8.527793 6.678095 6.697741 5.239447 7.160792 7.344226 5.166086 4.238394 4.145067 2.879997 7.432365 2.796029 4.729567 1.107318 7.346903 8.201861 6.664728 8.421331 7.335232 7.031679 6.164163 4.732179 2.336223 7.130669 5.849422 4.794026 5.741165 4.003907 1.804589 1.810707 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8407873 0.2672478 0.2519099</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= 190 190 190 191 191 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8515 NPrTT= 43165 LenC2= 7732 LenP2D= 25392.</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= 194 RedAO= T EigKep= 4.61D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 189 189 189 189 189 MxSgAt= 33 MxSgA2= 33.</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">-746.563397149490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.546252263982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017144885508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.789657800707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243405536725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.686094981693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103562819014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.882926663028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196831681335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.904456307481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021529644453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905696709089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001240401608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905850001548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153292459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905865630483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015628934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905868889059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003258576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905948646401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079757343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905948899895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905948876394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905948983524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905948995887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905948996555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905948996566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.905948996598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-746.905948997</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">7.444562641089e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.994379818291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.378291035234e+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=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   402653184 MDV=   223621263</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621263 LenY=   223583186</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.18601330e+00 1.67860847e-01 1.82376739e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023791295 -0.006889795 0.031274202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027161008 -0.024850910 0.008127482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030491967 -0.011678655 -0.039414832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009656696 -0.013408789 0.004410713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002305074 0.002284518 0.001997812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043491322 0.001484076 0.009932993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006413680 0.004400716 -0.005251829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004241672 0.002091573 0.004176236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010024913 -0.005009449 0.001099535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012106018 0.007888159 -0.008872348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010016059 -0.002094323 0.000182102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016814301 0.015073337 -0.003849209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022569986 0.013174842 0.032886921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004036236 0.019881572 -0.013215998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002867761 -0.012262401 -0.007969283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017835741 0.002701333 -0.008129565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000581098 -0.005675681 0.003597669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005691660 0.002350639 0.004457743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004661122 0.004134418 -0.002031165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007447521 0.001544331 0.002793744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004076428 0.000384374 0.003807074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001757558 0.004483248 -0.004374034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000772754 -0.004441583 0.003535187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005327913 0.003412430 -0.001943776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007122291 0.000785370 -0.003067035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003005515 -0.004219853 -0.004056830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001331027 0.003126880 0.001768657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008635810 -0.004713114 -0.003373538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003670270 -0.001443912 0.004499649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001993531 -0.000471092 -0.009069134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004684641 -0.004522183 0.002002176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004280245 0.008438661 0.000111331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006247154 0.004041264 -0.006042650</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043491322</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011462315</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931507250448</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931580126320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072875872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931579750781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000375539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931718544176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138793395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931718196297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000347878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931718861868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000665571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931718936909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931718985532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931718985900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931718986058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931718986063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931718986072</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">-746.931718986</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.432931168889e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.940479531217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.351574313271e+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=182739262.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133852 IEndB=      133852 NGot=   402653184 MDV=   223621263</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223621263 LenY=   223583186</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="194">-18.805937 -18.785218 -18.718390 -14.008102 -9.993242 -9.974877 -9.968991 -9.963125 -9.940177 -9.918874 -9.918459 -9.918075 -9.911778 -9.909494 -9.902302 -9.889469 -0.982892 -0.955479 -0.930451 -0.814471 -0.787675 -0.736041 -0.691621 -0.686833 -0.651269 -0.636042 -0.620738 -0.565071 -0.559496 -0.528553 -0.511640 -0.489673 -0.481412 -0.460004 -0.444230 -0.428335 -0.425915 -0.410638 -0.404508 -0.402413 -0.388119 -0.382324 -0.374579 -0.366193 -0.364648 -0.347586 -0.343828 -0.335299 -0.322479 -0.309738 -0.307044 -0.300367 -0.292419 -0.286038 -0.277470 -0.250047 -0.219257 -0.215939 -0.191361 -0.186905 -0.044761 -0.037034 -0.010563 0.019273 0.052592 0.072080 0.079644 0.084414 0.089968 0.098327 0.104034 0.115949 0.117753 0.128739 0.134687 0.135779 0.148209 0.152071 0.156673 0.158034 0.166259 0.174712 0.180004 0.184663 0.191841 0.193691 0.198018 0.206048 0.213449 0.221873 0.225406 0.237647 0.247989 0.252740 0.260638 0.262318 0.274200 0.281176 0.286476 0.296639 0.303648 0.313944 0.317345 0.327879 0.333131 0.350082 0.360367 0.364420 0.373236 0.376565 0.386650 0.390877 0.398699 0.410044 0.417994 0.421800 0.430512 0.443039 0.458328 0.461945 0.468412 0.489891 0.501394 0.514416 0.523281 0.542426 0.555950 0.568929 0.579028 0.590477 0.619869 0.644948 0.655781 0.669536 0.703985 0.740957 0.759748 0.767169 0.775578 0.804605 0.813155 0.821960 0.837348 0.852819 0.858687 0.871455 0.894150 0.914545 0.932540 0.958654 0.974525 0.979857 1.005921 1.014128 1.023832 1.038466 1.049824 1.052385 1.075896 1.096723 1.113251 1.120687 1.137712 1.145065 1.148642 1.160846 1.193384 1.214366 1.247017 1.288077 1.304733 1.321784 1.349773 1.376350 1.471277 1.690310 1.741502 1.791017 22.299214 22.434510 22.503344 22.518812 22.535441 22.580581 22.610553 22.635051 22.652712 22.682140 22.720785 22.785235 31.460788 41.550142 41.555835 41.569553</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">PT5714.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T06:36:41.000+02:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">1.13232 0.85942 0.94178 0.90581 1.20314 1.08344 1.14351 0.34798 0.27694 0.39402 1.13232 0.85938 0.94236 0.90581 1.03050 1.20085 1.20069 0.24954 0.39115 0.37167 1.13252 0.85921 0.97265 0.85443 1.05293 1.25759 1.06702 0.25742 0.44402 0.37676 1.15915 0.83127 0.82783 0.72408 0.99794 1.00665 1.13372 0.19954 0.25209 0.47333 1.17431 0.81408 0.72019 0.62230 0.85053 0.89850 0.87178 0.05561 0.13402 0.09836 1.17439 0.81394 0.75072 0.41623 0.89283 0.85336 0.84141 -0.12049 -0.11656 -0.05102 1.17428 0.81414 0.72675 0.65361 0.91584 0.87650 0.88432 0.16091 0.14884 0.13565 1.17427 0.81428 0.72571 0.70315 0.92581 0.86743 0.90484 0.23533 0.14917 0.20628 1.17435 0.81397 0.74591 0.57311 0.88963 0.87941 0.86138 0.18185 0.22049 0.25396 1.17434 0.81400 0.74523 0.56804 0.90142 0.87068 0.85148 0.13609 0.20462 0.16501 1.17441 0.81395 0.76592 0.34046 0.89563 0.80800 0.83773 -0.02140 0.08170 0.08681 1.17431 0.81406 0.74472 0.54959 0.91056 0.86434 0.86228 0.05618 0.16032 0.21320 1.17463 0.81412 0.79484 0.24977 0.83621 0.85937 0.75771 0.03688 0.13895 0.15812 1.17442 0.81394 0.76839 0.34353 0.75845 0.89803 0.88534 -0.01105 0.07762 0.08476 1.17437 0.81432 0.74918 0.68704 0.88194 0.83592 0.90914 0.15817 0.13307 0.17477 1.17435 0.81430 0.74845 0.68817 0.91098 0.86881 0.85340 0.19526 0.14907 0.13297 0.51620 0.26086 0.50845 0.25403 0.50929 0.26049 0.51097 0.26967 0.51025 0.25775 0.51108 0.27545 0.51128 0.21450 0.51633 0.25276 0.51555 0.24502 0.48970 0.18549 0.48594 0.16487 0.51291 0.27899 0.51409 0.25453 0.50925 0.23034 0.51294 0.24155 0.51121 0.26064 0.51172 0.26603</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.288370 -0.284264 -0.274560 -0.605599 -0.239679 0.545184 -0.490837 -0.706265 -0.594079 -0.430921 0.216782 -0.349560 0.179410 0.206590 -0.517910 -0.535773 0.222935 0.237525 0.230222 0.219359 0.232000 0.213465 0.274217 0.230913 0.239422 0.324807 0.349189 0.208097 0.231384 0.260408 0.245511 0.228147 0.222251</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">2.27031993e+00 3.77611625e-01 -4.35249193e-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">5.7706 0.9598 -1.1063</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9535</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8231 -85.1997 -97.2068</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2088 -18.6314 -1.6576</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.4132 14.2101 2.2031 -4.2088 -18.6314 -1.6576</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">311.9380 -22.6125 -15.3139 33.5368 34.5495 27.7196 38.0375 6.4235 -15.6276 -6.4700</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5030.6546 -1030.2040 -754.7904 29.6532 -397.1055 164.4142 3.2264 -39.1039 9.4986 -807.5635 -863.7945 -295.7033 -50.3952 26.7462 76.3617</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">-746.931719</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.754E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.944E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.2028382,10.5648959,1.6379423,-3.1291106,-13.8519677,-1.2323714</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H17N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2703199 0.3776116 -0.4352492</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.94671905"
                        y3="-1.71048497"
                        z3="1.44413422">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000032796 0.000009114 -0.000010096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019657 0.000005846 0.000064104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000012114 -0.000021578 -0.000002956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000080340 0.000011591 0.000024876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000045950 0.000034064 -0.000025727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002906 -0.000044758 -0.000079506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041846 -0.000001019 0.000025304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003646 -0.000065209 -0.000009518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000051806 0.000015354 -0.000012299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001106 0.000003516 0.000068720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000038211 -0.000038786 0.000099911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000026430 -0.000010568 0.000011839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000059399 0.000029465 0.000021219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000035330 0.000048944 -0.000109258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000048759 -0.000016594 -0.000022888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003288 -0.000017243 -0.000039485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000026979 0.000000853 0.000003655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000743 -0.000005091 -0.000017851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009323 -0.000001774 -0.000005718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007300 0.000015241 0.000017612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006128 0.000005495 0.000012994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000011735 0.000002211 -0.000005009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011889 -0.000017370 0.000001105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008144 -0.000003464 -0.000019398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012919 0.000001482 -0.000003350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000016930 0.000010727 -0.000015157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000016287 0.000010773 0.000022043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000010909 -0.000003348 -0.000001004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002022 0.000002203 0.000004732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000008732 0.000013571 -0.000008475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002929 -0.000003948 0.000000984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000010534 0.000013442 0.000007134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006795 0.000016857 0.000001463</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.23237164"
                        y3="-0.07672235"
                        z3="-0.53647214"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.8846479"
                        y3="-0.7071748"
                        z3="-1.25845438"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.69922857"
                        y3="-1.42287873"
                        z3="-0.97733065"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.29251736"
                        y3="0.79502323"
                        z3="1.00895944"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.85307014"
                        y3="0.55623658"
                        z3="0.53661454"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.34394042"
                        y3="0.83537351"
                        z3="-0.14104952"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.37240908"
                        y3="2.11517257"
                        z3="1.82607172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.07276785"
                        y3="-0.48072289"
                        z3="1.10588474"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2466345"
                        y3="1.37531115"
                        z3="-0.44736459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.27319509"
                        y3="-0.70350426"
                        z3="0.73574019"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.09602146"
                        y3="1.17311587"
                        z3="-0.83220094"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.71090581"
                        y3="-0.49049864"
                        z3="-0.82852161"/>
                  <atom elementType="C"
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                        x3="1.87522357"
                        y3="0.14897581"
                        z3="-0.24147615"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.79487414"
                        y3="-2.66327371"
                        z3="0.69825193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.88172996"
                        y3="0.84050095"
                        z3="-1.47732636"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.56915578"
                        y3="-0.03501389"
                        z3="1.68939224"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.29823291"
                        y3="1.23367979"
                        z3="0.24638711"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.01330158"
                        y3="1.54161422"
                        z3="-0.92916558"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.38286165"
                        y3="2.24971506"
                        z3="2.25399292"/>
                  <atom elementType="H"
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                        x3="-1.6412926"
                        y3="2.11075798"
                        z3="2.65381551"/>
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                        x3="-2.1530226"
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                        y3="-1.14085584"
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                        x3="-0.81600965"
                        y3="2.1849458"
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                        x3="1.53848588"
                        y3="1.83028397"
                        z3="-1.58687131"/>
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                        y3="-2.30122601"
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                        z3="-0.6487637"/>
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                        x3="2.20069594"
                        y3="-3.18343033"
                        z3="-0.07817174"/>
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                        id="a29"
                        x3="3.13178461"
                        y3="-3.38676753"
                        z3="1.45611883"/>
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                        id="a30"
                        x3="3.65251497"
                        y3="-2.15255213"
                        z3="0.23366331"/>
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                        x3="4.92808764"
                        y3="0.50513467"
                        z3="-1.52652828"/>
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                        x3="3.84072777"
                        y3="1.88402533"
                        z3="-1.11058559"/>
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                        id="a33"
                        x3="3.42275464"
                        y3="0.77953694"
                        z3="-2.48319773"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
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                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1332999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,16,15,10,12,7,9,5,6,14,11,13,4,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s3s4s7;s2s11s12;s1;s2;s5;s7;s7;s8;s8;s8;s9;s10;s12;s4;s4;s15;s15;s15;s16;s16;s16;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052808</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H17NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.94672"
                        y3="-1.71049"
                        z3="1.44413"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.23237"
                        y3="-0.07672"
                        z3="-0.53647"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.88465"
                        y3="-0.70718"
                        z3="-1.25845"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.69923"
                        y3="-1.42288"
                        z3="-0.97733"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.29252"
                        y3="0.79502"
                        z3="1.00896"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.85307"
                        y3="0.55624"
                        z3="0.53662"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.34394"
                        y3="0.83537"
                        z3="-0.14105"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.37241"
                        y3="2.11517"
                        z3="1.82607"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.07277"
                        y3="-0.48072"
                        z3="1.10589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.24663"
                        y3="1.37531"
                        z3="-0.44737"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2732"
                        y3="-0.7035"
                        z3="0.73574"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.09602"
                        y3="1.17312"
                        z3="-0.8322"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.71091"
                        y3="-0.4905"
                        z3="-0.82852"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.87522"
                        y3="0.14898"
                        z3="-0.24148"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.79487"
                        y3="-2.66327"
                        z3="0.69825"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.88173"
                        y3="0.8405"
                        z3="-1.47733"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.56916"
                        y3="-0.03501"
                        z3="1.68939"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.29823"
                        y3="1.23368"
                        z3="0.24639"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.0133"
                        y3="1.54161"
                        z3="-0.92917"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.38286"
                        y3="2.24972"
                        z3="2.25399"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.64129"
                        y3="2.11076"
                        z3="2.65382"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.15302"
                        y3="2.99047"
                        z3="1.18654"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.49227"
                        y3="-1.14086"
                        z3="1.87359"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.81601"
                        y3="2.18495"
                        z3="-0.91756"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.53849"
                        y3="1.83028"
                        z3="-1.58687"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.92362"
                        y3="-2.30123"
                        z3="-1.44452"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7483"
                        y3="-1.24797"
                        z3="-0.64876"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.2007"
                        y3="-3.18343"
                        z3="-0.07817"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.13178"
                        y3="-3.38677"
                        z3="1.45612"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.65252"
                        y3="-2.15255"
                        z3="0.23366"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.92809"
                        y3="0.50514"
                        z3="-1.52653"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.84073"
                        y3="1.88403"
                        z3="-1.11059"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.42275"
                        y3="0.77954"
                        z3="-2.4832"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C 12 H 17 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1332999999999</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/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,16,15,10,12,7,9,5,6,14,11,13,4,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s3s4s7;s2s11s12;s1;s2;s5;s7;s7;s8;s8;s8;s9;s10;s12;s4;s4;s15;s15;s15;s16;s16;s16;/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-20004.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=000052808-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">000052808</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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">0.000252 0.000076 0.070977 0.018893</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">-6.613093e-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">1098.6803474313</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.946719"
                                 y3="-1.710485"
                                 z3="1.444134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.232372"
                                 y3="-0.076722"
                                 z3="-0.536472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.884648"
                                 y3="-0.707175"
                                 z3="-1.258454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.699229"
                                 y3="-1.422879"
                                 z3="-0.977331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.292517"
                                 y3="0.795023"
                                 z3="1.008959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.85307"
                                 y3="0.556237"
                                 z3="0.536615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.34394"
                                 y3="0.835374"
                                 z3="-0.14105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.372409"
                                 y3="2.115173"
                                 z3="1.826072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.072768"
                                 y3="-0.480723"
                                 z3="1.105885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.246634"
                                 y3="1.375311"
                                 z3="-0.447365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.273195"
                                 y3="-0.703504"
                                 z3="0.73574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.096021"
                                 y3="1.173116"
                                 z3="-0.832201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.710906"
                                 y3="-0.490499"
                                 z3="-0.828522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.875224"
                                 y3="0.148976"
                                 z3="-0.241476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.794874"
                                 y3="-2.663274"
                                 z3="0.698252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.88173"
                                 y3="0.840501"
                                 z3="-1.477326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.569156"
                                 y3="-0.035014"
                                 z3="1.689392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.298233"
                                 y3="1.23368"
                                 z3="0.246387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.013302"
                                 y3="1.541614"
                                 z3="-0.929166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.382862"
                                 y3="2.249715"
                                 z3="2.253993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.641293"
                                 y3="2.110758"
                                 z3="2.653816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.153023"
                                 y3="2.990471"
                                 z3="1.186541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.492266"
                                 y3="-1.140856"
                                 z3="1.873591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.81601"
                                 y3="2.184946"
                                 z3="-0.917561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.538486"
                                 y3="1.830284"
                                 z3="-1.586871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.923621"
                                 y3="-2.301226"
                                 z3="-1.444517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.748301"
                                 y3="-1.247968"
                                 z3="-0.648764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.200696"
                                 y3="-3.18343"
                                 z3="-0.078172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.131785"
                                 y3="-3.386768"
                                 z3="1.456119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.652515"
                                 y3="-2.152552"
                                 z3="0.233663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.928088"
                                 y3="0.505135"
                                 z3="-1.526528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.840728"
                                 y3="1.884025"
                                 z3="-1.110586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.422755"
                                 y3="0.779537"
                                 z3="-2.483198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1332999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,16,15,10,12,7,9,5,6,14,11,13,4,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s3s4s7;s2s11s12;s1;s2;s5;s7;s7;s8;s8;s8;s9;s10;s12;s4;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.871391 0.000000 7.414728 8.173417 0.000000 5.247003 6.098392 2.316747 0.000000 4.943488 5.802818 3.757247 3.004971 0.000000 3.714894 4.271181 4.590436 3.101167 1.533667 0.000000 6.081552 6.651027 2.449863 2.492935 1.558730 2.596455 0.000000 5.782422 6.465260 4.877632 4.525891 1.554623 2.530093 2.539946 0.000000 2.388526 3.712749 5.366150 3.482204 2.562071 1.417119 3.739990 3.541990 0.000000 4.232104 3.770918 5.148377 3.758451 2.577450 1.416638 3.158903 3.199192 2.426454 0.000000 1.403377 2.418626 6.472701 4.385461 3.877439 2.479436 4.945184 4.735419 1.413597 2.833918 0.000000 3.771014 2.492699 6.283756 4.600454 3.874921 2.460316 4.506108 4.470335 2.803111 1.411277 2.451843 0.000000 6.217882 6.961725 1.268645 1.383823 2.653438 3.335638 1.537928 3.953223 4.120446 3.953190 5.228150 5.086666 0.000000 2.510774 1.407058 6.889347 4.892630 4.398981 2.866160 5.265064 5.116940 2.450832 2.459384 1.429725 1.415972 5.653176 0.000000 1.477672 2.899345 8.162725 5.876336 6.159375 4.868149 7.115476 7.127857 3.626715 5.183954 2.481453 4.466125 7.026889 3.104448 0.000000 4.334366 1.465664 8.904639 6.977242 6.656201 5.153164 7.348195 7.186897 4.904760 4.288383 3.753141 2.878714 7.735673 2.455931 4.265071 0.000000 4.822912 6.214011 3.808294 3.009070 1.108368 2.150215 2.169881 2.163491 2.602132 3.456712 4.014971 4.609938 2.801955 4.849187 6.054992 7.239376 0.000000 7.007291 7.683751 2.524945 3.333407 2.190167 3.523111 1.104278 2.642202 4.640309 4.113004 5.918865 5.501363 2.114988 6.286984 8.105714 8.368845 2.584870 0.000000 6.388310 6.463874 2.944048 2.981473 2.198467 2.790356 1.108703 2.886356 4.108287 2.813226 5.117277 4.126951 2.150875 5.129332 7.352855 6.952230 3.088668 1.768558 0.000000 6.689057 7.547206 4.830719 4.939307 2.203427 3.495297 2.781745 1.105547 4.441865 4.230584 5.718869 5.544732 4.137425 6.187725 8.045012 8.287516 2.490156 2.429138 3.281841 0.000000 5.379504 6.222187 5.810848 5.176007 2.204724 2.742330 3.512391 1.104405 3.401784 3.478977 4.482558 4.530384 4.814199 4.959556 6.804057 7.013107 2.528909 3.691112 3.878672 1.792270 0.000000 6.242854 6.432645 5.206953 4.945538 2.207031 2.835097 2.797360 1.106018 4.047611 2.985416 5.058423 4.234901 4.313309 5.132261 7.528940 6.938069 3.095091 2.927820 2.704715 1.789044 1.785682 0.000000 2.541173 4.562205 5.412098 3.616349 2.781388 2.190390 4.012020 3.760176 1.095959 3.431948 2.145422 3.898517 4.252531 3.426687 3.808473 5.855447 2.360146 4.771960 4.626739 4.471714 3.535818 4.505332 0.000000 5.327725 4.652931 5.003438 4.070195 2.797041 2.183734 2.968963 3.155118 3.428197 1.095802 3.929545 2.164936 3.942887 3.441657 6.257361 4.918295 3.846810 3.792830 2.289564 4.080647 3.666242 2.619870 4.353883 0.000000 4.678749 2.758489 6.913986 5.377066 4.742013 3.442663 5.188288 5.198504 3.897156 2.166132 3.447460 1.094153 5.789408 2.179513 5.195417 2.546068 5.575478 6.146874 4.608110 6.256822 5.307833 4.760786 4.992637 2.473340 0.000000 5.693285 6.608269 2.534018 1.019857 4.000574 4.046870 3.422565 5.523148 4.236289 4.655910 4.991944 5.348224 2.068333 5.520843 6.117493 7.495621 3.883651 4.152623 3.878279 5.882257 6.156809 5.959727 4.274083 4.984521 6.082766 0.000000 4.271688 5.117766 3.240502 1.021183 2.686639 2.337032 2.672855 4.221971 2.544576 3.029382 3.367897 3.739714 2.111372 3.904775 4.945501 6.061804 2.758991 3.669063 3.075812 4.830277 4.711637 4.636433 2.819818 3.567396 4.599853 1.767471 0.000000 2.133421 3.305454 7.597829 5.283682 6.099091 4.867089 6.848192 7.253594 3.724950 5.187277 2.769972 4.557232 6.539261 3.352243 1.107449 4.579905 5.982332 7.864622 7.087736 8.132292 7.088940 7.659727 3.903016 6.214865 5.277502 5.376226 4.434655 0.000000 2.052913 3.864834 8.877630 6.616590 6.863700 5.680831 7.893823 7.791301 4.340152 6.141202 3.342635 5.493022 7.773698 4.118526 1.100598 5.199742 6.617356 8.832732 8.230469 8.651426 7.378316 8.286799 4.283941 7.229346 6.246281 6.801473 5.728895 1.806190 0.000000 2.137850 2.253597 8.786278 6.507195 6.680770 5.265892 7.616987 7.553076 4.175346 5.302167 2.830722 4.328024 7.623033 2.946447 1.101012 3.455197 6.731441 8.641824 7.709225 8.541558 7.215078 7.814278 4.570788 6.333003 4.862761 6.788517 5.546689 1.807686 1.813518 0.000000 4.756297 2.047980 9.890973 7.886369 7.658320 6.138482 8.393751 8.193254 5.736730 5.357196 4.465076 3.951332 8.724146 3.331394 4.420301 1.099889 8.175731 9.423322 8.030990 9.295579 7.950476 7.979961 6.606840 6.015585 3.639926 8.338568 6.958305 4.810604 5.222049 3.433462 0.000000 4.799413 2.131721 9.103207 7.329694 6.579901 5.148595 7.325239 6.876079 5.081361 4.171952 4.086129 2.848913 7.921180 2.762056 5.004361 1.106852 7.253220 8.276896 6.864975 7.977116 6.653922 6.513529 6.068777 4.670441 2.351607 7.961423 6.423387 5.425374 5.905238 4.258683 1.804632 0.000000 4.878814 2.135221 8.527793 6.678096 6.697741 5.239448 7.160792 7.344226 5.166087 4.238393 4.145067 2.879998 7.432366 2.796029 4.729567 1.107318 7.346904 8.201862 6.664729 8.421332 7.335233 7.031679 6.164163 4.732179 2.336224 7.130669 5.849423 4.794026 5.741165 4.003907 1.804589 1.810707 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H17NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.364707"
                                 y3="1.512055"
                                 z3="1.303864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.451566"
                                 y3="-0.402796"
                                 z3="-0.539222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.542509"
                                 y3="1.089744"
                                 z3="-1.358882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.289195"
                                 y3="1.571612"
                                 z3="-1.118675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.133168"
                                 y3="-0.521023"
                                 z3="1.03223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.676958"
                                 y3="-0.483955"
                                 z3="0.552425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.184925"
                                 y3="-0.528711"
                                 z3="-0.118157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.360999"
                                 y3="-1.757711"
                                 z3="1.946312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.217596"
                                 y3="0.497755"
                                 z3="1.046637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.169918"
                                 y3="-1.438935"
                                 z3="-0.362881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.579337"
                                 y3="0.537349"
                                 z3="0.669347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.186161"
                                 y3="-1.420472"
                                 z3="-0.753284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.400104"
                                 y3="0.774282"
                                 z3="-0.906273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.078211"
                                 y3="-0.44971"
                                 z3="-0.236716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.314142"
                                 y3="2.302894"
                                 z3="0.493519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.990172"
                                 y3="-1.456613"
                                 z3="-1.403829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.311989"
                                 y3="0.384297"
                                 z3="1.646151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.177487"
                                 y3="-0.785398"
                                 z3="0.292162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.938604"
                                 y3="-1.325704"
                                 z3="-0.848467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.379238"
                                 y3="-1.743653"
                                 z3="2.376691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.63228"
                                 y3="-1.773656"
                                 z3="2.776026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.24412"
                                 y3="-2.698255"
                                 z3="1.37623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.122301"
                                 y3="1.257626"
                                 z3="1.759513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.828816"
                                 y3="-2.211916"
                                 z3="-0.774144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.549242"
                                 y3="-2.179028"
                                 z3="-1.453238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.413181"
                                 y3="2.431783"
                                 z3="-1.65238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.363628"
                                 y3="1.315164"
                                 z3="-0.771726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.781304"
                                 y3="2.826813"
                                 z3="-0.323816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.732925"
                                 y3="3.038794"
                                 z3="1.196645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.107021"
                                 y3="1.664218"
                                 z3="0.074397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.067793"
                                 y3="-1.247081"
                                 z3="-1.471538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.831461"
                                 y3="-2.45786"
                                 z3="-0.959491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.538868"
                                 y3="-1.420354"
                                 z3="-2.414355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 17 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.1332999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,16,15,10,12,7,9,5,6,14,11,13,4,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s3s4s7;s2s11s12;s1;s2;s5;s7;s7;s8;s8;s8;s9;s10;s12;s4;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8407872 0.2672478 0.2519098</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= 8515 NPrTT= 43165 LenC2= 7732 LenP2D= 25392.</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= 194 RedAO= T EigKep= 4.61D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 189 189 189 189 190 MxSgAt= 33 MxSgA2= 33.</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">-746.616978937750</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.580413835529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036565102220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.812823204134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232409368605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.727071789614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.085751414520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.901909041462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174837251847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.930192417086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028283375625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931521777154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001329360068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931731247874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209470719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931749855387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018607514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931752826195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002970808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931796775710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043949515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931797006670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931796951937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931797148955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931797159459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931797160647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931797160685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931797160691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-746.931797160701</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">-746.931797161</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.432926780375e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.940478803378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.351573980749e+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=182739586.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134176 IEndB=      134176 NGot=   402653184 MDV=   223620939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223620939 LenY=   223582862</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=  18915 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652656 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=182615123.</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= 18915 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 3.44D+02 6.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 1.30D+02 1.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 3.99D-01 4.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 2.25D-04 1.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 2.17D-08 1.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 1.45D-12 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 8.06D-16 3.10D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 462 with 102 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 150.86 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">201.737 -11.547 136.517 9.926 10.313 114.317</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">347.745 -32.134 241.894 12.369 46.200 198.170</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">PT1888.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T06:44:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.80595 -18.78522 -18.71839 -14.00810 -9.99324 -9.97489 -9.96900 -9.96313 -9.94018 -9.91888 -9.91847 -9.91808 -9.91178 -9.90951 -9.90230 -9.88948 -0.98289 -0.95548 -0.93045 -0.81447 -0.78769 -0.73604 -0.69162 -0.68684 -0.65127 -0.63605 -0.62074 -0.56508 -0.55950 -0.52855 -0.51164 -0.48969 -0.48141 -0.46001 -0.44423 -0.42834 -0.42592 -0.41064 -0.40451 -0.40241 -0.38812 -0.38233 -0.37458 -0.36620 -0.36465 -0.34759 -0.34383 -0.33530 -0.32248 -0.30974 -0.30705 -0.30037 -0.29242 -0.28604 -0.27747 -0.25005 -0.21926 -0.21594 -0.19136 -0.18691</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.04476 -0.03704 -0.01056 0.01924 0.05259 0.07208 0.07964 0.08441 0.08997 0.09832 0.10402 0.11595 0.11775 0.12874 0.13469 0.13577 0.14820 0.15207 0.15666 0.15802 0.16624 0.17467 0.18000 0.18468 0.19184 0.19369 0.19801 0.20604 0.21343 0.22185 0.22541 0.23764 0.24796 0.25276 0.26063 0.26231 0.27417 0.28117 0.28644 0.29663 0.30361 0.31393 0.31730 0.32787 0.33311 0.35008 0.36037 0.36440 0.37321 0.37657 0.38666 0.39084 0.39865 0.41001 0.41792 0.42181 0.43051 0.44306 0.45833 0.46191 0.46837 0.48990 0.50141 0.51442 0.52327 0.54243 0.55594 0.56894 0.57904 0.59047 0.61983 0.64495 0.65580 0.66952 0.70399 0.74095 0.75972 0.76717 0.77558 0.80460 0.81314 0.82196 0.83733 0.85281 0.85868 0.87145 0.89415 0.91453 0.93254 0.95865 0.97452 0.97983 1.00592 1.01412 1.02384 1.03845 1.04981 1.05237 1.07590 1.09673 1.11323 1.12068 1.13770 1.14508 1.14864 1.16082 1.19338 1.21436 1.24701 1.28806 1.30473 1.32178 1.34975 1.37633 1.47126 1.69031 1.74152 1.79101 22.29921 22.43451 22.50334 22.51880 22.53544 22.58058 22.61055 22.63505 22.65271 22.68214 22.72078 22.78523 31.46079 41.55013 41.55583 41.56955</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.288336 -0.284180 -0.274559 -0.605573 -0.239654 0.545325 -0.490776 -0.706365 -0.594256 -0.430977 0.216938 -0.349784 0.179350 0.206590 -0.518090 -0.535905 0.222935 0.237502 0.230207 0.219379 0.232017 0.213479 0.274297 0.230887 0.239495 0.324805 0.349220 0.208144 0.231399 0.260473 0.245529 0.228192 0.222290</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.288336 -0.284180 -0.274559 0.068452 -0.016719 0.545325 -0.023067 -0.041489 -0.319959 -0.200089 0.216938 -0.110290 0.179350 0.206590 0.181926 0.160105</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">-2.21150289e+00 -6.65209719e-01 -3.90814114e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.01737098e+02 -1.15470668e+01 1.36517258e+02 9.92618739e+00 1.03133214e+01 1.14316703e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.2425 -0.0007 -0.0001 0.0005 8.0302 11.7864 23.9727 34.1958 45.5808</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">23.7799 34.1906 45.4871 65.9728 85.8789 117.3813 138.8906 150.6052 162.1002 192.9656 211.7457 238.9941 242.6372 255.2850 268.8534 310.8135 334.2386 355.5244 400.4723 451.1659 457.6529 484.4484 519.2234 546.9083 566.2484 581.4900 597.6314 647.5083 675.6171 684.7491 712.1523 736.4115 804.4664 836.7504 854.9802 896.4321 907.1758 928.1438 935.3081 981.2289 990.3684 1015.0672 1062.9780 1081.9023 1096.5333 1111.4019 1111.6519 1119.2071 1147.9226 1155.9870 1177.5270 1188.0304 1207.7846 1254.2547 1267.3021 1283.6744 1318.8777 1320.6357 1355.7858 1379.7206 1385.8113 1406.3161 1432.8705 1443.4702 1447.1061 1455.7608 1467.6859 1470.8753 1474.0239 1477.6284 1480.1587 1497.6285 1576.8023 1583.2572 1611.2257 1634.9419 2963.3393 2976.3218 2976.5704 2983.4349 2996.6917 3053.8074 3065.6399 3074.2207 3082.7933 3087.9258 3125.4844 3130.9990 3131.2427 3141.3261 3160.3975 3480.7300 3644.9402</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">4.8133 5.6394 4.6424 2.3202 3.4051 3.2004 1.8344 3.2707 2.4584 2.2018 2.8054 1.2236 1.8635 3.6392 1.6468 3.3703 4.2266 4.1321 4.0029 3.4364 2.7439 3.0641 3.4389 3.0113 2.0118 1.1907 4.0744 2.6939 2.0979 4.0865 5.3917 3.5553 1.4751 3.4354 4.6034 1.5042 1.6900 1.3610 2.3094 6.1568 4.6832 1.8839 2.0396 2.0716 2.2238 1.2402 1.2566 2.0661 1.4715 1.4002 1.5687 1.2119 1.9210 2.8811 1.5732 1.4627 1.8009 1.4615 3.5753 4.8622 1.2408 1.8952 1.2172 1.3534 1.0857 1.0677 1.0505 1.0513 1.1233 1.0615 1.0556 2.3947 5.8724 1.5883 6.4276 3.2748 1.0326 1.0353 1.0355 1.0731 1.0754 1.1042 1.0962 1.0994 1.1002 1.0958 1.0994 1.0966 1.0966 1.0912 1.0945 1.0463 1.1034</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0016 0.0039 0.0057 0.0059 0.0148 0.0260 0.0208 0.0437 0.0381 0.0483 0.0741 0.0412 0.0646 0.1397 0.0701 0.1918 0.2782 0.3077 0.3782 0.4121 0.3386 0.4237 0.5462 0.5307 0.3801 0.2372 0.8574 0.6655 0.5642 1.1289 1.6111 1.1360 0.5625 1.4172 1.9826 0.7122 0.8195 0.6908 1.1903 3.4926 2.7063 1.1437 1.3578 1.4287 1.5754 0.9026 0.9149 1.5248 1.1424 1.1024 1.2816 1.0078 1.6510 2.6704 1.4887 1.4201 1.8456 1.5018 3.8721 5.4534 1.4040 2.2084 1.4724 1.6615 1.3396 1.3331 1.3333 1.3401 1.4379 1.3655 1.3626 3.1645 8.6024 2.3458 9.8313 5.1575 5.3428 5.4034 5.4057 5.6274 5.6898 6.0669 6.0697 6.1215 6.1603 6.1564 6.3276 6.3340 6.3346 6.3443 6.4407 7.4689 8.6372</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">2.3051 5.9617 1.4162 5.1732 8.9978 3.2625 0.2641 2.7476 0.7346 1.7197 1.7667 0.3369 2.8112 3.6784 2.6758 6.4849 4.6625 1.8820 2.3805 4.4326 8.9854 7.6455 9.9572 6.5422 22.8842 149.9862 2.7627 33.4417 25.4447 6.4572 12.9655 4.8603 35.6122 3.5897 2.4858 8.5536 10.1651 1.5141 9.5049 59.1229 45.6415 4.2234 31.0323 3.5152 35.6455 6.4645 0.1881 54.8023 4.2720 8.9904 12.7178 7.3004 52.9697 203.2032 13.0435 41.9905 15.6480 9.3548 90.6102 21.8868 8.3084 20.9712 0.2609 26.9023 6.6929 14.8774 13.9622 13.4643 69.8455 13.7740 28.9838 125.2367 29.9797 129.2827 10.5502 291.9432 64.7048 88.3382 24.0121 3.3354 24.3466 43.1607 4.6996 56.2397 33.2381 40.6315 26.1447 14.0269 7.7998 4.5883 11.0821 98.9838 91.5045</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.07 0.09 -0.11 -0.02 0.00 0.05 0.01 0.19 0.20 -0.03 0.05 0.04 0.00 -0.08 -0.05 -0.01 -0.07 -0.02 -0.03 0.00 -0.08 0.04 -0.13 -0.13 0.03 0.00 -0.07 -0.05 -0.11 0.05 0.03 0.02 -0.05 -0.06 -0.09 0.07 -0.01 0.09 0.07 -0.02 -0.03 0.03 0.11 0.08 -0.17 -0.08 -0.06 0.15 0.01 -0.12 0.00 -0.02 -0.07 -0.14 -0.08 0.09 -0.16 0.05 -0.14 -0.15 0.06 -0.19 -0.11 0.05 -0.10 -0.18 0.07 0.03 -0.12 -0.08 -0.16 0.09 -0.10 -0.13 0.13 -0.03 0.11 0.14 -0.05 -0.01 -0.04 0.15 0.03 -0.18 0.12 0.13 -0.21 0.10 0.09 -0.15 -0.08 -0.03 0.17 -0.09 -0.03 0.23 -0.11 -0.15 0.14 -0.01 -0.03 0.06 -0.02 0.00 0.04 0.14 0.12 0.29 -0.01 -0.22 -0.35 0.00 0.03 -0.03 0.00 0.04 -0.05 0.02 -0.03 -0.01 -0.05 0.05 0.01 0.00 0.02 -0.02 0.00 0.06 -0.07 -0.01 0.00 0.01 -0.01 0.05 -0.04 0.06 -0.04 -0.01 -0.01 0.02 0.00 -0.06 -0.03 0.11 -0.02 0.00 0.03 0.01 0.04 -0.06 0.01 -0.04 0.02 0.01 -0.04 0.00 -0.06 0.04 0.03 -0.06 0.09 -0.01 -0.05 0.03 0.04 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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.1332999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H17NO3/c1-8(6-12(13)14)9-4-5-10(15-2)11(7-9)16-3/h4-5,7-8H,6,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,16,15,10,12,7,9,5,6,14,11,13,4,3,2,1/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,14.1/rA:33OOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s9;s10;s3s4s7;s2s11s12;s1;s2;s5;s7;s7;s8;s8;s8;s9;s10;s12;s4;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
