<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000032019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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="2.8497"
                        y3="0.7813"
                        z3="-1.2748"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.0492"
                        y3="-0.2347"
                        z3="0.2024"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.1477"
                        y3="2.2428"
                        z3="-0.9419"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.3528"
                        y3="0.5516"
                        z3="0.5021"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.2585"
                        y3="-1.7390"
                        z3="0.5097"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.8206"
                        y3="-0.0975"
                        z3="-0.8222"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.0616"
                        y3="-0.6218"
                        z3="-1.0654"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.6723"
                        y3="-1.2212"
                        z3="-1.1069"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7604"
                        y3="-0.8193"
                        z3="0.2727"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5370"
                        y3="1.0846"
                        z3="-0.9905"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5647"
                        y3="-0.2357"
                        z3="-0.5227"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3671"
                        y3="0.8981"
                        z3="-0.3627"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.1317"
                        y3="-1.5063"
                        z3="-0.3854"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7239"
                        y3="0.7623"
                        z3="-0.0684"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4883"
                        y3="-1.6421"
                        z3="-0.0912"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.2843"
                        y3="-0.5078"
                        z3="0.0674"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.7616"
                        y3="-0.3831"
                        z3="1.4249"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.6987"
                        y3="-0.6491"
                        z3="0.3753"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.7509"
                        y3="0.4854"
                        z3="0.8051"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.0869"
                        y3="0.2288"
                        z3="1.3235"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.3006"
                        y3="1.8922"
                        z3="0.9068"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.1745"
                        y3="0.7305"
                        z3="1.2423"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.6878"
                        y3="-1.0030"
                        z3="-1.8794"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4330"
                        y3="-1.5807"
                        z3="-2.1142"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.5601"
                        y3="-2.0358"
                        z3="-0.3856"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8546"
                        y3="-1.8889"
                        z3="0.4927"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.1940"
                        y3="-0.3356"
                        z3="1.0778"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.9966"
                        y3="1.9105"
                        z3="-0.4529"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.5544"
                        y3="-2.4172"
                        z3="-0.5079"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.3102"
                        y3="1.6696"
                        z3="0.0482"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.9049"
                        y3="-2.6410"
                        z3="0.0086"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.1977"
                        y3="0.0938"
                        z3="2.2349"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.8655"
                        y3="-1.4491"
                        z3="1.6583"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.2708"
                        y3="-0.0590"
                        z3="0.0091"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.8928"
                        y3="-0.0376"
                        z3="1.7573"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.3693"
                        y3="1.8789"
                        z3="1.1380"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.7769"
                        y3="2.4550"
                        z3="1.6865"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.1485"
                        y3="2.4340"
                        z3="-0.0325"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.1393"
                        y3="1.1755"
                        z3="1.1701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.1748999999998</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/C16H17NO5/c1-3-9-20-11-14-10-17(16(19)22-14)13-7-5-12(6-8-13)15(18)21-4-2/h1,5-8,14H,4,9-11H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,14,15,12,13,17,8,9,16,11,7,18,10,6,5,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOO1OO1NCCCC3C3C3C3C3C3C3CC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s14s15;s2;s4s5s16;s4;s17;s19;s20;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s19;s19;s21;s21;s21;s22;/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-24062.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=000032019.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">000032019</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 14 12 12 12 12 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="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="39">0 0 0 0 0 2 0 0 0 0 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="39">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 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="40">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 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 19 19 19 20 21 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">7 10 9 17 10 18 19 18 8 10 11 8 9 23 24 25 26 27 12 13 14 28 15 29 16 30 16 31 18 20 32 33 21 34 35 22 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4344 1.377 1.4169 1.4227 1.2228 1.3732 1.4321 1.2326 1.4385 1.3924 1.424 1.5137 1.5224 1.0955 1.096 1.0938 1.096 1.0968 1.3982 1.3981 1.395 1.0818 1.3948 1.0854 1.3949 1.0865 1.3948 1.0869 1.4544 1.4633 1.0961 1.0962 1.5138 1.0956 1.0956 1.2005 1.0935 1.095 1.095 1.0649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 9 18 8 8 10 1 1 1 8 8 9 6 6 6 7 7 24 2 2 2 7 7 26 1 1 3 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 20 20 32 4 4 5 4 4 4 21 21 34 19 19 19 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">10 17 19 10 11 11 8 9 23 9 23 23 7 24 25 24 25 25 7 26 27 26 27 27 3 6 6 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 18 18 20 32 33 32 33 33 5 16 16 21 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">109.0359 111.7027 116.3692 109.55 122.8066 127.4671 104.3453 108.8453 108.4431 113.2046 111.4997 110.2167 103.2192 107.9912 112.9871 110.824 111.776 109.8401 108.6848 109.5367 108.9159 110.0269 110.5437 109.112 121.3545 109.1743 129.4544 120.2415 120.2228 119.5357 120.2238 123.5578 116.2184 120.2414 122.406 117.3506 119.9964 117.7874 122.2162 119.9927 118.794 121.2133 120.0101 119.9856 120.0043 110.5097 109.3898 109.3816 109.5854 109.6071 108.3314 123.145 113.4431 123.412 109.0118 109.4223 109.4143 109.7719 109.7673 109.4384 110.9645 110.5988 110.595 108.8523 108.8533 106.8628</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">17 20 17 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">20 22 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">22 39 22 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">3 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0656</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9976</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9047</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0137</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">10 10 10 7 7 17 17 17 9 9 9 19 19 18 18 18 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 1 9 9 9 23 23 23 1 1 1 8 8 8 23 23 23 6 6 13 13 6 6 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 15 15 4 4 4 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">7 7 7 10 10 9 9 9 17 17 17 18 18 19 19 19 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">8 9 23 3 6 7 26 27 20 32 33 5 16 21 34 35 7 24 25 7 24 25 1 3 1 3 12 13 12 13 6 24 25 6 24 25 6 24 25 2 26 27 2 26 27 2 26 27 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 18 15 18 14 18 14 18 4 5 4 5 36 37 38 36 37 38 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">19.5692 -101.5633 138.5201 171.3119 -10.0438 -179.9997 -59.7612 59.5038 179.995 -59.2696 59.2378 -0.0089 179.9805 -179.9988 -59.9411 59.954 16.0541 -101.3481 136.9576 -168.4443 74.1536 -47.5407 -4.5169 173.9836 -179.7527 -1.2522 -174.7119 5.3454 -0.0549 -179.9976 -21.1889 94.2022 -142.9123 97.0006 -147.6083 -24.7228 -138.0417 -22.6506 100.2349 -64.9256 175.1401 54.5593 179.5333 59.599 -60.9818 53.8852 -66.0491 173.3701 -179.9555 -0.0455 -0.0124 179.8976 179.9582 -0.5763 0.0151 179.4806 0.0093 179.9649 -179.9072 0.0484 -0.0145 179.8911 -179.5065 0.3991 -0.0086 179.9507 -179.9622 -0.0029 0.0113 -179.948 -179.892 0.1486 0.053 -179.9576 -179.9876 0.0017 -179.9977 -59.0884 59.0944 60.1606 -178.9301 -60.7473 -60.1686 60.7406 178.9234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">205</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 10687 LenP2D= 33535.</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= 254 RedAO= T EigKep= 5.17D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 29 out of a maximum of 205</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="111">0.00093 0.00322 0.00334 0.00572 0.00670 0.01078 0.01252 0.01340 0.01404 0.01587 0.01786 0.01894 0.01936 0.02048 0.02117 0.02136 0.02144 0.02151 0.02155 0.02170 0.02238 0.03435 0.03997 0.04102 0.04576 0.05182 0.05309 0.05365 0.05425 0.05567 0.05607 0.05746 0.05819 0.05974 0.06102 0.07715 0.08094 0.08503 0.09051 0.10453 0.10706 0.11044 0.11184 0.13006 0.13575 0.14207 0.15124 0.15696 0.15994 0.15997 0.16011 0.16018 0.16035 0.16104 0.16115 0.20576 0.21866 0.22047 0.22200 0.22829 0.23005 0.23642 0.23822 0.24485 0.24874 0.24911 0.25005 0.25049 0.25992 0.26324 0.29900 0.30454 0.30968 0.32850 0.33586 0.34009 0.34117 0.34142 0.34149 0.34181 0.34233 0.34245 0.34319 0.34356 0.34449 0.34729 0.35186 0.35286 0.35366 0.35706 0.36434 0.37514 0.37738 0.37980 0.39486 0.40508 0.41262 0.41614 0.41852 0.42430 0.42825 0.45355 0.45939 0.46525 0.47470 0.48441 0.50241 0.57056 0.89876 0.94872 1.06376</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.91455027D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00073368 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000034 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">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 R34 R35 R36 R37 R38 R39 R40 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">2.82205 2.67331 2.76259 2.79235 2.34829 2.64361 2.82221 2.37854 2.78906 2.66985 2.68734 2.93230 2.87851 2.08664 2.08472 2.09603 2.10755 2.10117 2.69309 2.69310 2.65512 2.06210 2.65394 2.06665 2.68187 2.06621 2.67757 2.06911 2.81042 2.77054 2.10128 2.10377 2.88195 2.08860 2.08853 2.32723 2.08877 2.08524 2.08527 2.03162 1.91428 1.94805 2.01981 1.94969 2.12908 2.19925 1.82396 1.91944 1.86342 1.98763 1.95617 1.90757 1.79774 1.94534 1.93099 1.93925 1.95571 1.89443 1.86707 1.92444 1.95100 1.91393 1.91041 1.89675 2.13851 1.89206 2.25258 2.12481 2.07822 2.08014 2.09146 2.08912 2.10256 2.10035 2.10951 2.07332 2.11336 2.09138 2.07844 2.10588 2.10725 2.07006 2.07518 2.14338 2.06463 1.91134 1.91235 1.91979 1.91948 1.91588 1.88487 2.14036 1.95856 2.18427 1.86418 1.89028 1.89054 1.96552 1.96574 1.88499 1.91516 1.93679 1.93700 1.89068 1.89057 1.89239 3.17080 3.12881 3.11071 3.14849 -0.25141 -2.39147 1.82400 -3.03495 0.11603 2.98202 -1.22096 0.89099 3.08491 -1.09153 0.97794 0.00000 -3.14138 3.13526 -1.02667 1.01362 -0.22850 -2.30904 1.86446 3.01604 0.93550 -1.17419 0.07980 -3.05160 3.11344 -0.01796 -3.10693 0.02763 0.15296 -2.99567 0.27976 2.36453 -1.79607 2.37470 -1.82371 0.29887 -1.73165 0.35312 2.47570 -1.41497 2.78123 0.70194 2.82795 0.74097 -1.33832 0.62535 -1.46163 2.74227 3.13156 -0.02055 -0.00299 3.12809 -3.13114 0.01636 0.00360 -3.13209 -0.00010 -3.14094 -3.13109 0.01125 -0.00111 -3.14093 3.13470 -0.00512 0.00259 -3.14076 -3.13975 0.00008 -0.00198 3.14129 3.13788 -0.00204 -0.00178 3.14003 3.13807 -0.00331 3.14146 -1.05284 1.05258 1.06855 -3.12575 -1.02033 -1.06838 1.02051 3.12593</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">-0.00002 -0.00003 0.00008 -0.00005 0.00002 0.00000 -0.00008 0.00001 -0.00005 -0.00002 0.00000 0.00006 0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00012 -0.00007 0.00006 0.00001 0.00001 0.00005 -0.00006 -0.00007 -0.00001 -0.00005 -0.00003 0.00004 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00005 0.00003 0.00003 -0.00002 -0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00003 0.00003 -0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00007 -0.00001 -0.00010 0.00046 0.00049 0.00058 -0.00030 -0.00028 0.00068 0.00070 0.00066 -0.00095 -0.00092 -0.00094 -0.00008 0.00007 0.00116 0.00125 0.00121 0.00029 0.00019 0.00025 0.00007 -0.00003 0.00004 -0.00001 0.00001 0.00021 0.00023 0.00001 0.00001 -0.00023 -0.00023 -0.00044 -0.00036 -0.00045 -0.00043 -0.00035 -0.00044 -0.00046 -0.00038 -0.00048 0.00014 0.00018 0.00012 0.00015 0.00018 0.00012 0.00008 0.00011 0.00005 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00002 -0.00006 0.00001 0.00005 0.00001 0.00006 -0.00010 0.00006 -0.00014 0.00002 0.00001 0.00000 0.00003 -0.00010 -0.00011 -0.00008 -0.00004 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.82203 2.67328 2.76267 2.79230 2.34831 2.64361 2.82213 2.37855 2.78901 2.66984 2.68734 2.93235 2.87857 2.08662 2.08472 2.09605 2.10755 2.10116 2.69312 2.69312 2.65509 2.06210 2.65393 2.06665 2.68186 2.06621 2.67758 2.06911 2.81039 2.77055 2.10129 2.10379 2.88196 2.08861 2.08855 2.32724 2.08877 2.08524 2.08527 2.03162 1.91434 1.94804 2.01982 1.94970 2.12906 2.19928 1.82397 1.91946 1.86339 1.98759 1.95629 1.90750 1.79780 1.94535 1.93100 1.93930 1.95564 1.89436 1.86706 1.92439 1.95097 1.91397 1.91045 1.89677 2.13850 1.89208 2.25256 2.12483 2.07821 2.08012 2.09147 2.08905 2.10261 2.10035 2.10951 2.07331 2.11337 2.09140 2.07841 2.10588 2.10728 2.07003 2.07518 2.14339 2.06462 1.91138 1.91238 1.91981 1.91946 1.91583 1.88483 2.14036 1.95855 2.18428 1.86420 1.89035 1.89051 1.96555 1.96570 1.88494 1.91514 1.93680 1.93698 1.89068 1.89057 1.89241 3.17083 3.12874 3.11069 3.14840 -0.25095 -2.39097 1.82458 -3.03525 0.11575 2.98270 -1.22026 0.89165 3.08396 -1.09245 0.97700 -0.00008 -3.14131 3.13643 -1.02543 1.01483 -0.22821 -2.30885 1.86471 3.01611 0.93547 -1.17415 0.07979 -3.05159 3.11365 -0.01773 -3.10692 0.02764 0.15273 -2.99590 0.27933 2.36417 -1.79652 2.37427 -1.82407 0.29843 -1.73211 0.35273 2.47522 -1.41483 2.78141 0.70206 2.82810 0.74115 -1.33820 0.62543 -1.46151 2.74232 3.13157 -0.02053 -0.00298 3.12811 -3.13116 0.01634 0.00358 -3.13210 -0.00008 -3.14092 -3.13109 0.01125 -0.00110 -3.14092 3.13471 -0.00512 0.00257 -3.14083 -3.13977 0.00002 -0.00197 3.14134 3.13789 -0.00198 -0.00188 3.14009 3.13792 -0.00329 3.14147 -1.05283 1.05261 1.06845 -3.12586 -1.02042 -1.06841 1.02047 3.12591</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">0.000023 0.000004 0.004523 0.000734</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">-3.189935e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 19 19 19 20 21 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">7 10 9 17 10 18 19 18 8 10 11 8 9 23 24 25 26 27 12 13 14 28 15 29 16 30 16 31 18 20 32 33 21 34 35 22 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4934 1.4147 1.4619 1.4776 1.2427 1.3989 1.4934 1.2587 1.4759 1.4128 1.4221 1.5517 1.5232 1.1042 1.1032 1.1092 1.1153 1.1119 1.4251 1.4251 1.405 1.0912 1.4044 1.0936 1.4192 1.0934 1.4169 1.0949 1.4872 1.4661 1.1119 1.1133 1.5251 1.1052 1.1052 1.2315 1.1053 1.1035 1.1035 1.0751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 9 18 8 8 10 1 1 1 8 8 9 6 6 6 7 7 24 2 2 2 7 7 26 1 1 3 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 20 20 32 4 4 5 4 4 4 21 21 34 19 19 19 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">10 17 19 10 11 11 8 9 23 9 23 23 7 24 25 24 25 25 7 26 27 26 27 27 3 6 6 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 18 18 20 32 33 32 33 33 5 16 16 21 34 35 34 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">109.6801 111.6149 115.7264 111.709 121.9872 126.0077 104.5054 109.9757 106.7663 113.883 112.0803 109.2959 103.003 111.4597 110.6376 111.1106 112.0538 108.5427 106.9752 110.2622 111.7842 109.6604 109.4586 108.6759 122.5274 108.4068 129.0631 121.7426 119.073 119.1832 119.832 119.6977 120.4676 120.341 120.8659 118.7922 121.0867 119.8274 119.0859 120.6578 120.7366 118.6056 118.8989 122.8066 118.2944 109.5117 109.5696 109.9956 109.9779 109.7716 107.9951 122.6333 112.2174 125.1493 106.8098 108.3051 108.3197 112.6161 112.6283 108.002 109.7304 110.9697 110.9817 108.3282 108.3219 108.4259</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">17 20 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">20 22 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">22 39 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.6734</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.2678</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.2304</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">10 10 10 7 7 17 17 17 9 9 9 19 19 18 18 18 10 10 10 11 11 11 8 8 11 11 8 8 10 10 1 1 1 9 9 9 23 23 23 1 1 1 8 8 8 23 23 23 6 6 13 13 6 6 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 15 15 4 4 4 34 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">7 7 7 10 10 9 9 9 17 17 17 18 18 19 19 19 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">8 9 23 3 6 7 26 27 20 32 33 5 16 21 34 35 7 24 25 7 24 25 1 3 1 3 12 13 12 13 6 24 25 6 24 25 6 24 25 2 26 27 2 26 27 2 26 27 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 18 15 18 14 18 14 18 4 5 4 5 36 37 38 36 37 38 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-14.4045 -137.021 104.5076 -173.8897 6.6482 170.8572 -69.9557 51.0499 176.7521 -62.5401 56.032 0.0002 -179.9876 179.6374 -58.824 58.0761 -13.0918 -132.2983 106.8258 172.8064 53.5999 -67.2761 4.5722 -174.8438 178.3869 -1.0291 -178.0138 1.5829 8.7641 -171.6392 16.0293 135.4779 -102.9071 136.0604 -104.491 17.124 -99.2164 20.2321 141.8472 -81.0719 159.3528 40.2182 162.0298 42.4544 -76.6801 35.8302 -83.7452 157.1203 179.4249 -1.1775 -0.1713 179.2262 -179.4009 0.9372 0.2063 -179.4556 -0.0055 -179.9625 -179.3983 0.6447 -0.0637 -179.9619 179.6052 -0.2931 0.1483 -179.9524 -179.8944 0.0049 -0.1133 179.9829 179.7871 -0.1167 -0.102 179.9105 179.7979 -0.1896 179.9925 -60.3231 60.3083 61.2233 -179.0922 -58.4608 -61.2134 58.471</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.8497"
                                 y3="0.7813"
                                 z3="-1.2748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.0492"
                                 y3="-0.2347"
                                 z3="0.2024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.1477"
                                 y3="2.2428"
                                 z3="-0.9419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.3528"
                                 y3="0.5516"
                                 z3="0.5021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.2585"
                                 y3="-1.7390"
                                 z3="0.5097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.8206"
                                 y3="-0.0975"
                                 z3="-0.8222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.0616"
                                 y3="-0.6218"
                                 z3="-1.0654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.6723"
                                 y3="-1.2212"
                                 z3="-1.1069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.7604"
                                 y3="-0.8193"
                                 z3="0.2727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5370"
                                 y3="1.0846"
                                 z3="-0.9905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5647"
                                 y3="-0.2357"
                                 z3="-0.5227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.3671"
                                 y3="0.8981"
                                 z3="-0.3627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.1317"
                                 y3="-1.5063"
                                 z3="-0.3854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.7239"
                                 y3="0.7623"
                                 z3="-0.0684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.4883"
                                 y3="-1.6421"
                                 z3="-0.0912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.2843"
                                 y3="-0.5078"
                                 z3="0.0674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.7616"
                                 y3="-0.3831"
                                 z3="1.4249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.6987"
                                 y3="-0.6491"
                                 z3="0.3753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.7509"
                                 y3="0.4854"
                                 z3="0.8051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.0869"
                                 y3="0.2288"
                                 z3="1.3235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.3006"
                                 y3="1.8922"
                                 z3="0.9068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.1745"
                                 y3="0.7305"
                                 z3="1.2423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.6878"
                                 y3="-1.0030"
                                 z3="-1.8794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.4330"
                                 y3="-1.5807"
                                 z3="-2.1142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.5601"
                                 y3="-2.0358"
                                 z3="-0.3856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.8546"
                                 y3="-1.8889"
                                 z3="0.4927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.1940"
                                 y3="-0.3356"
                                 z3="1.0778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.9966"
                                 y3="1.9105"
                                 z3="-0.4529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.5544"
                                 y3="-2.4172"
                                 z3="-0.5079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.3102"
                                 y3="1.6696"
                                 z3="0.0482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.9049"
                                 y3="-2.6410"
                                 z3="0.0086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.1977"
                                 y3="0.0938"
                                 z3="2.2349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.8655"
                                 y3="-1.4491"
                                 z3="1.6583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.2708"
                                 y3="-0.0590"
                                 z3="0.0091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.8928"
                                 y3="-0.0376"
                                 z3="1.7573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.3693"
                                 y3="1.8789"
                                 z3="1.1380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.7769"
                                 y3="2.4550"
                                 z3="1.6865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.1485"
                                 y3="2.4340"
                                 z3="-0.0325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.1393"
                                 y3="1.1755"
                                 z3="1.1701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.1748999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO5/c1-3-9-20-11-14-10-17(16(19)22-14)13-7-5-12(6-8-13)15(18)21-4-2/h1,5-8,14H,4,9-11H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,14,15,12,13,17,8,9,16,11,7,18,10,6,5,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOO1OO1NCCCC3C3C3C3C3C3C3CC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s14s15;s2;s4s5s16;s4;s17;s19;s20;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 2.837636 0.000000 2.267953 4.761211 0.000000 8.395900 10.435981 6.870356 0.000000 8.676362 10.421422 7.681229 2.292553 0.000000 2.257074 4.353124 2.366078 6.347123 6.436143 0.000000 1.434378 2.389083 3.447347 8.639216 8.541261 2.314329 0.000000 2.329049 3.753785 3.507382 7.421841 7.135650 1.438454 1.513657 0.000000 2.405421 1.416935 4.204511 9.218590 9.068769 3.219041 1.522445 2.534755 0.000000 1.376953 3.936891 1.222842 7.069745 7.510136 1.392449 2.289501 2.312697 3.188106 0.000000 3.641163 5.660534 3.041546 4.959431 5.035625 1.424028 3.686956 2.513298 4.436185 2.525702 0.000000 4.315897 6.539991 2.909967 4.093134 4.781043 2.447119 4.734688 3.779315 5.444672 2.977031 1.398195 0.000000 4.677146 6.337665 4.422794 4.779152 4.229164 2.446832 4.339183 2.909340 4.983744 3.768404 1.398129 2.416002 0.000000 5.702699 7.841456 4.236056 2.698329 3.607617 3.724373 6.031729 4.933491 6.683110 4.371432 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8502075 0.0828913 0.0807323</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 x3="-7.513682"
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                                 z3="-0.902494">
                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
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                           <bond atomRefs2="a15 a31" order="S"/>
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                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
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                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
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                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.1748999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO5/c1-3-9-20-11-14-10-17(16(19)22-14)13-7-5-12(6-8-13)15(18)21-4-2/h1,5-8,14H,4,9-11H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,14,15,12,13,17,8,9,16,11,7,18,10,6,5,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOO1OO1NCCCC3C3C3C3C3C3C3CC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s14s15;s2;s4s5s16;s4;s17;s19;s20;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.060787 0.000000 2.331512 5.382823 0.000000 8.551337 11.173500 6.991452 0.000000 8.807647 10.983114 7.792257 2.332451 0.000000 2.293366 4.729614 2.398550 6.454871 6.529164 0.000000 1.493364 2.399519 3.562419 8.796818 8.664643 2.369952 0.000000 2.408056 3.793386 3.600607 7.517843 7.191770 1.475907 1.551704 0.000000 2.470751 1.461900 4.680503 9.969205 9.688198 3.625602 1.523241 2.577202 0.000000 1.414654 4.411136 1.242661 7.195688 7.622062 1.412826 2.377875 2.391021 3.579777 0.000000 3.671252 6.115146 3.037682 5.058988 5.140180 1.422078 3.742615 2.534613 4.940331 2.526009 0.000000 4.382742 7.165045 2.921649 4.191983 4.897054 2.487112 4.830850 3.846104 6.081709 3.008608 1.425123 0.000000 4.716524 6.687677 4.440432 4.847626 4.295567 2.454153 4.387014 2.896623 5.410622 3.787937 1.425125 2.458166 0.000000 5.775465 8.486899 4.260909 2.786977 3.717813 3.761081 6.124546 4.982973 7.345070 4.410710 2.448925 1.405027 2.819079 0.000000 6.033076 8.091893 5.412152 3.699935 2.891720 3.743058 5.785231 4.300546 6.805231 4.974230 2.454666 2.829636 1.404406 2.442388 0.000000 6.495123 8.912994 5.356435 2.396288 2.439545 4.268539 6.544289 5.185073 7.675381 5.242313 2.846816 2.459129 2.451393 1.419184 1.416906 0.000000 4.290159 1.477646 6.538950 12.367468 12.111919 5.975414 3.737461 4.995774 2.431472 5.634225 7.334281 8.394971 7.840220 9.703889 9.232472 10.096440 0.000000 7.980242 10.377053 6.748915 1.398937 1.258668 5.754573 8.013862 6.622963 9.121010 6.712645 4.333344 3.837116 3.793749 2.552052 2.493409 1.487210 11.546073 0.000000 10.043243 12.638195 8.464934 1.493448 2.740857 7.930413 10.260954 8.948196 11.415904 8.688875 6.524726 5.685035 6.196918 4.280131 4.939418 3.770963 13.822666 2.449730 0.000000 5.242596 2.404171 7.466714 13.559241 13.366858 7.110259 4.798751 6.183801 3.712995 6.647392 8.505362 9.511605 9.073446 10.854356 10.475949 11.308808 1.466104 12.772805 15.027764 0.000000 10.640927 13.408197 8.821032 2.423539 4.232854 8.681532 11.042558 9.843471 12.244772 9.241818 7.333898 6.271472 7.254987 4.921440 6.121629 4.808557 14.608497 3.722852 1.525062 15.771591 0.000000 6.221797 3.499350 8.388758 14.621016 14.471495 8.167250 5.849275 7.280178 4.883403 7.635788 9.573581 10.538825 10.176769 11.897061 11.580390 12.390788 2.697175 13.860188 16.095498 1.231518 16.808194 0.000000 2.097798 2.457071 4.069141 9.216971 9.077465 2.978440 1.104201 2.217024 2.156646 2.972202 4.268193 5.308263 4.875806 6.577529 6.237780 6.992213 3.920009 8.440572 10.669165 4.713894 11.443953 5.622895 0.000000 3.266155 4.267911 4.382797 7.509850 6.969862 2.141650 2.204062 1.103186 3.209286 3.218870 2.823287 4.174514 2.813938 5.151011 4.136477 5.154724 5.510965 6.519715 8.889236 6.603968 9.871888 7.641616 2.391445 0.000000 3.049098 4.049534 4.185904 7.650892 7.146092 2.136007 2.220477 1.109171 2.634704 3.049358 2.903483 4.242315 2.965078 5.256440 4.302428 5.300488 5.002866 6.678107 9.039506 6.332784 10.003657 7.502652 3.072130 1.795977 0.000000 3.410739 2.123734 5.501321 10.105732 9.564315 4.026157 2.169608 2.702125 1.115267 4.325035 5.183188 6.463704 5.358284 7.618476 6.714240 7.745633 2.778556 9.134402 11.507391 4.075403 12.451350 5.243530 2.659583 3.072823 2.505219 0.000000 2.569071 2.140074 4.525503 9.925244 9.736189 3.756403 2.164482 2.964235 1.111891 3.563156 5.013047 6.054538 5.554347 7.310457 6.906440 7.698018 2.649667 9.131810 11.367700 4.036948 12.149684 5.241660 3.049493 3.826974 2.748112 1.809499 0.000000 4.102996 7.079915 2.189584 4.833971 5.856266 2.726554 4.867129 4.198210 6.133883 2.694816 2.182340 1.091215 3.447334 2.172477 3.920808 3.448164 8.306446 4.721754 6.299075 9.341384 6.660086 10.315670 5.321628 4.671952 4.694408 6.688590 6.050675 0.000000 4.735150 6.218435 4.977883 5.811340 4.935832 2.694490 4.076944 2.530567 4.916590 4.100162 2.196854 3.457372 1.093626 3.912522 2.155888 3.432530 7.303289 4.649011 7.092544 8.554359 8.233186 9.669876 4.549786 2.252591 2.417107 4.665873 5.152385 4.363204 0.000000 6.483357 9.327700 4.680453 2.428204 4.028976 4.649916 6.996384 5.960873 8.239183 5.077923 3.440550 2.167445 3.912437 1.093390 3.430429 2.172149 10.547414 2.772168 3.838802 11.662229 4.172926 12.677336 7.428687 6.169944 6.265231 8.588708 8.159035 2.502203 5.005818 0.000000 6.892554 8.690762 6.456766 4.042103 2.552144 4.629679 6.471394 4.937076 7.379292 5.934376 3.452075 3.924429 2.177856 3.428911 1.094927 2.166113 9.776126 2.668893 5.043012 11.039469 6.388375 12.154191 6.897082 4.630447 4.812428 7.134923 7.516069 5.015592 2.490807 4.325879 0.000000 4.277781 2.126162 6.348742 12.328497 12.181692 6.039504 4.024152 5.224235 2.708703 5.566071 7.377952 8.347650 7.966908 9.660407 9.336748 10.122068 1.111949 11.568503 13.784009 2.121286 14.512972 3.241996 4.437519 5.917873 5.119269 3.218067 2.452508 8.193467 7.512732 10.454965 9.927137 0.000000 4.920983 2.132563 7.177478 12.543775 12.084953 6.282538 4.103019 5.123853 2.664133 6.172318 7.560820 8.732857 7.871848 9.973552 9.235204 10.216793 1.113268 11.625502 13.965944 2.119684 14.846314 3.240209 4.324040 5.531845 4.960726 2.545717 2.920266 8.774350 7.206667 10.881447 9.665314 1.800183 0.000000 10.431101 12.928976 8.975486 2.118676 2.683388 8.266861 10.538380 9.199112 11.730737 9.112500 6.860067 6.132316 6.408303 4.752234 5.104593 4.081789 14.154665 2.704074 1.105242 15.331692 2.200854 16.379962 10.856896 9.008179 9.340895 11.763960 11.779136 6.810488 7.234380 4.428457 5.068553 14.198428 14.265289 0.000000 10.412259 12.918825 8.916062 2.118837 2.673407 8.268490 10.577903 9.207189 11.630552 9.084157 6.858664 6.133407 6.402923 4.753215 5.097744 4.078547 14.031684 2.698843 1.105203 15.295375 2.200975 16.402326 11.066710 9.181077 9.165977 11.661115 11.519591 6.810906 7.225616 4.432585 5.057676 13.954610 14.112098 1.788310 0.000000 11.738350 14.485476 9.925531 3.395684 4.870292 9.756605 12.115309 10.889299 13.307894 10.341600 8.394555 7.363934 8.241522 6.001766 7.047365 5.790423 15.681205 4.582507 2.164655 16.854447 1.105329 17.896215 12.511387 10.886737 11.024616 13.485149 13.212524 7.765387 9.186126 5.276701 7.205267 15.587695 15.897263 2.549287 2.549383 0.000000 10.410117 13.236670 8.494344 2.679202 4.656813 8.549112 10.916966 9.767697 12.065239 9.002514 7.248615 6.114530 7.293467 4.834460 6.254140 4.906814 14.384105 4.002524 2.178977 15.564033 1.103462 16.611695 11.398089 9.918723 9.878244 12.326754 11.875810 6.403941 8.300841 4.003562 6.620939 14.207030 14.652702 3.115092 2.550086 1.790661 0.000000 10.429140 13.246733 8.556935 2.679266 4.662654 8.547691 10.878781 9.760220 12.162090 9.031306 7.250102 6.113609 7.298336 4.833676 6.259864 4.909668 14.504369 4.006199 2.179140 15.599906 1.103479 16.589733 11.194411 9.758865 10.041074 12.424331 12.128148 6.403676 8.308609 3.999191 6.629373 14.446989 14.800594 2.550052 3.115285 1.790603 1.790262 0.000000 7.133795 4.509120 9.244912 15.561679 15.446137 9.119564 6.810300 8.263441 5.922314 8.543231 10.529092 11.461448 11.156708 12.827789 12.558641 13.350440 3.772237 14.821881 17.039049 2.306553 17.726246 1.075088 6.496569 8.584150 8.534840 6.281596 6.299829 11.199930 10.660295 13.585368 13.139806 4.271500 4.271491 17.307969 17.376544 18.817179 17.538806 17.470937 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1843569 0.0740561 0.0702777</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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13861 NPrTT= 71389 LenC2= 10371 LenP2D= 32519.</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= 254 RedAO= T EigKep= 5.58D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39.</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">-1048.92853535914</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.78371227977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.144823079366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.21788693812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.434174658341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.25538415390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037497215785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.35128605375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095901899850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.35880978181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007523728063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36006581211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001256030294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36025563258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189820468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36027797880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022346228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36030753927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029560463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36031032776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002788498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36030905642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001271341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36031089836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001841935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36031094334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36031094580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36031094594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.36031094593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1049.36031095</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.046009592826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.775466271906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.018144417765e+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">IVT=      215224 IEndB=      215224 NGot=   402653184 MDV=   402519371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519371 LenY=   402454414</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">Fock matrices will be formed incrementally for  20 cycles.</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">2.12730168e-01 -1.53457145e+00 5.94696606e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 8 7 6 6 6 6 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">0.017587320 0.016545668 -0.011413275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010486640 0.012156613 -0.030097240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014665304 0.031959234 0.002815590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016986992 0.018074633 -0.003893331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022960895 -0.034003583 0.005424068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016219775 0.001015009 0.011405388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020793778 -0.017581383 0.003892933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005740122 -0.021583664 -0.007381453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007108429 -0.003386626 -0.001057132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009830021 0.004268836 -0.000000746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025132841 0.010645103 -0.005927412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011756043 0.017607395 0.002888141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001718645 -0.015419323 -0.000327373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011976195 0.010019927 -0.002429898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006352043 -0.010074986 -0.001316251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007717124 0.008373569 0.001739427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013941091 0.003076983 0.010168298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008755246 0.004230956 -0.002106072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026394536 0.001561823 0.005701074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053831735 -0.024355330 0.002727660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007145694 0.006705388 -0.001637422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051351612 0.022985678 -0.002745400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005089095 -0.000046135 -0.001307206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000026009 -0.009360055 -0.005313532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094184 -0.005109890 0.003323873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003251946 -0.013426548 0.002183802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011225335 0.001921677 0.007549954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010115062 0.002724175 -0.002505435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005248019 -0.003266642 -0.001405851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006002772 0.000135549 0.001228263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005898994 -0.002592775 0.001309426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004127053 0.003779569 0.010913278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002215999 -0.011153419 0.005846327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002785926 -0.007345280 -0.002713842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393000 -0.007262078 0.003776968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006274210 -0.001086392 0.001369870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001462556 0.003156297 0.005736333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035002 0.002987164 -0.005885553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006364860 0.003122863 -0.000536248</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053831735</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012640237</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38417172632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38418472508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012998764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38418458194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38418476353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38418477445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38418477778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38418477802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38418477804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1049.38418478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.044421948166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.684430673446e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.973761195135e+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">IVT=      215224 IEndB=      215224 NGot=   402653184 MDV=   402519371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519371 LenY=   402454414</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">Fock matrices will be formed incrementally for  20 cycles.</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="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">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 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 V V V V V V V V V V V V V V V V 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="254">-18.815362 -18.801135 -18.788898 -18.765051 -18.753733 -14.074396 -10.061884 -10.024353 -9.994686 -9.987858 -9.979579 -9.977398 -9.976679 -9.954929 -9.927599 -9.926527 -9.924817 -9.922394 -9.919426 -9.918902 -9.913852 -9.895080 -1.032080 -1.001050 -0.962758 -0.953133 -0.923073 -0.898575 -0.792681 -0.754140 -0.723055 -0.713206 -0.695625 -0.692319 -0.663338 -0.631765 -0.621740 -0.589550 -0.576037 -0.560994 -0.534505 -0.513169 -0.505976 -0.494571 -0.488857 -0.473673 -0.463268 -0.460579 -0.445970 -0.438219 -0.433268 -0.421293 -0.409383 -0.402626 -0.397147 -0.393939 -0.392898 -0.388147 -0.382176 -0.376978 -0.374635 -0.364548 -0.350750 -0.341951 -0.341027 -0.323127 -0.318721 -0.317959 -0.301170 -0.297560 -0.279610 -0.263481 -0.258681 -0.253384 -0.253264 -0.244162 -0.240823 -0.228781 -0.224472 -0.211415 -0.086120 -0.050917 -0.031528 -0.029091 -0.001246 0.012555 0.018666 0.043537 0.053382 0.055984 0.071848 0.083231 0.089307 0.090728 0.094905 0.101677 0.103201 0.104022 0.107666 0.112634 0.120341 0.133041 0.148283 0.150032 0.155073 0.159180 0.164004 0.165742 0.168962 0.172044 0.177430 0.184126 0.190061 0.193880 0.198975 0.205207 0.213251 0.213859 0.217347 0.223520 0.235823 0.238761 0.246857 0.250395 0.258174 0.261823 0.267554 0.271002 0.273887 0.285519 0.287702 0.288989 0.295345 0.298915 0.304285 0.308820 0.313607 0.320626 0.330347 0.331656 0.338629 0.345024 0.347204 0.351586 0.362239 0.368511 0.377777 0.384290 0.386262 0.390942 0.397053 0.411957 0.415168 0.423067 0.427104 0.437675 0.441524 0.444417 0.456769 0.465611 0.480147 0.487201 0.492642 0.499151 0.514010 0.517275 0.531299 0.548178 0.557926 0.585994 0.608624 0.621693 0.646188 0.651604 0.677371 0.691323 0.706803 0.724530 0.733338 0.749832 0.766184 0.781915 0.802556 0.824668 0.829311 0.831784 0.841289 0.848105 0.857617 0.862173 0.866492 0.874566 0.884171 0.906816 0.908801 0.922539 0.926544 0.936866 0.943666 0.951116 0.975206 0.995542 0.999827 1.016962 1.028680 1.041713 1.049762 1.057761 1.064955 1.068053 1.080356 1.082295 1.105345 1.135960 1.156949 1.186414 1.207718 1.234679 1.252660 1.271128 1.275684 1.304456 1.321679 1.332116 1.375745 1.460864 1.493016 1.668593 1.676990 1.726161 1.756868 1.765854 22.263877 22.348977 22.379648 22.455271 22.490324 22.497231 22.535398 22.563662 22.573002 22.583613 22.605051 22.617886 22.655797 22.732775 22.740149 22.774978 31.494460 41.492345 41.512260 41.518771 41.544512 41.560843</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">29.115476 29.115702 29.117582 29.116983 29.117221 22.045039 15.957923 15.956169 15.957780 15.959380 15.956947 15.957916 15.957156 15.959762 15.952074 15.953319 15.954195 15.954106 15.954239 15.956237 15.953874 15.956578 2.319599 2.478171 2.495141 2.669619 2.804840 2.096111 1.567119 1.662310 1.681372 1.707966 1.639629 1.611379 1.733846 1.728599 1.714486 1.598345 1.680763 1.559902 1.685850 1.563558 1.307495 1.292884 1.479907 1.583648 1.509112 1.335011 1.174259 1.385325 1.122987 1.659272 1.350028 1.322411 1.750414 1.505872 2.068757 1.358043 1.337110 1.363608 2.073836 1.573924 1.262624 1.631411 1.202763 2.216687 1.363679 1.334469 2.186319 2.083527 1.550927 2.290000 1.234541 1.895096 1.586699 2.292107 1.413005 2.078418 2.452284 1.658254 1.893336 1.393071 1.609975 2.343874 1.330323 2.029733 2.144281 1.437669 1.811422 1.939738 1.577319 1.571598 1.329973 1.282483 1.724819 1.692084 1.808669 1.648402 1.153848 2.012702 1.481990 1.262237 1.478308 1.510288 1.460303 1.637219 1.104538 1.250993 1.355053 1.850420 1.545686 1.588793 1.207080 1.434473 1.714906 1.614358 1.887502 1.391537 1.297159 1.849524 1.848107 2.029354 1.200016 1.134128 1.584163 2.099047 1.595420 1.439909 1.557943 1.538735 1.426093 1.574287 1.609428 1.545151 1.360311 1.639157 1.483168 1.929436 1.645146 1.685382 1.910038 1.655804 1.566604 1.690036 1.799421 2.046664 1.675635 2.043694 2.143937 1.707369 1.976642 1.888766 2.181421 2.355744 1.929687 2.420788 1.940694 1.529490 2.348369 1.809099 1.933995 1.996842 2.073117 2.717014 1.868062 1.853546 2.406750 2.307886 1.913383 2.111927 2.932338 2.722390 2.310889 2.165892 2.303904 2.306606 2.747840 2.655007 2.405952 2.477169 2.417790 2.574508 2.548480 2.825931 3.062319 2.738268 2.766141 2.923974 2.851857 2.861808 2.909242 2.804876 2.728454 2.829846 2.859973 2.840565 2.949631 3.132847 2.968820 2.881800 2.881228 2.817905 2.648095 2.678043 2.854127 2.774585 3.035248 2.673856 2.467619 3.078853 2.642734 2.636737 3.049949 2.702522 2.930094 2.947756 2.996558 2.759546 2.943478 2.937106 2.744568 3.272755 2.950344 3.154622 2.900306 3.428111 3.730726 4.948148 4.920990 5.205889 5.352049 5.321390 57.409718 57.376780 57.395015 57.412262 57.409058 57.404758 57.391427 57.407155 57.383734 57.399132 57.380512 57.382293 57.391300 57.400277 57.439248 57.382434 80.072311 105.849732 105.845648 105.849224 105.840876 105.840208</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.044421948166D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11335.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 03:29:12 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O N C C C C 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="39">-0.193522 -0.220760 -0.219118 -0.264365 -0.249992 -0.271188 -0.118820 -0.450185 -0.273569 0.228748 0.465091 -0.349396 -0.363565 -0.360021 -0.391528 0.231674 -0.328826 0.184973 -0.223042 0.193439 -0.684062 -0.451541 0.267950 0.269233 0.231465 0.195037 0.209461 0.309847 0.240924 0.277984 0.274157 0.219513 0.212817 0.224799 0.224414 0.215937 0.228917 0.229334 0.277786</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-14.07440 -10.06188 -10.02435 -9.99469 -9.98786 -9.97958 -9.97740 -9.97668 -9.95493 -9.92760 -9.92653 -9.92482 -9.92239 -9.91943 -9.91890 -9.91385 -9.89508 -1.03208 -1.00105 -0.96276 -0.95313 -0.92307 -0.89858 -0.79268 -0.75414 -0.72306 -0.71321 -0.69562 -0.69232 -0.66334 -0.63176 -0.62174 -0.58955 -0.57604 -0.56099 -0.53450 -0.51317 -0.50598 -0.49457 -0.48886 -0.47367 -0.46327 -0.46058 -0.44597 -0.43822 -0.43327 -0.42129 -0.40938 -0.40263 -0.39715 -0.39394 -0.39290 -0.38815 -0.38218 -0.37698 -0.37463 -0.36455 -0.35075 -0.34195 -0.34103 -0.32313 -0.31872 -0.31796 -0.30117 -0.29756 -0.27961 -0.26348 -0.25868 -0.25338 -0.25326 -0.24416 -0.24082 -0.22878 -0.22447 -0.21142</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.08612 -0.05092 -0.03153 -0.02909 -0.00125 0.01255 0.01867 0.04354 0.05338 0.05598 0.07185 0.08323 0.08931 0.09073 0.09490 0.10168 0.10320 0.10402 0.10767 0.11263 0.12034 0.13304 0.14828 0.15003 0.15507 0.15918 0.16400 0.16574 0.16896 0.17204 0.17743 0.18413 0.19006 0.19388 0.19897 0.20521 0.21325 0.21386 0.21735 0.22352 0.23582 0.23876 0.24686 0.25039 0.25817 0.26182 0.26755 0.27100 0.27389 0.28552 0.28770 0.28899 0.29535 0.29891 0.30428 0.30882 0.31361 0.32063 0.33035 0.33166 0.33863 0.34502 0.34720 0.35159 0.36224 0.36851 0.37778 0.38429 0.38626 0.39094 0.39705 0.41196 0.41517 0.42307 0.42710 0.43768 0.44152 0.44442 0.45677 0.46561 0.48015 0.48720 0.49264 0.49915 0.51401 0.51728 0.53130 0.54818 0.55793 0.58599 0.60862 0.62169 0.64619 0.65160 0.67737 0.69132 0.70680 0.72453 0.73334 0.74983 0.76618 0.78191 0.80256 0.82467 0.82931 0.83178 0.84129 0.84811 0.85762 0.86217 0.86649 0.87457 0.88417 0.90682 0.90880 0.92254 0.92654 0.93687 0.94367 0.95112 0.97521 0.99554 0.99983 1.01696 1.02868 1.04171 1.04976 1.05776 1.06495 1.06805 1.08036 1.08229 1.10535 1.13596 1.15695 1.18641 1.20772 1.23468 1.25266 1.27113 1.27568 1.30446 1.32168 1.33212 1.37575 1.46086 1.49302 1.66859 1.67699 1.72616 1.75687 1.76585 22.26388 22.34898 22.37965 22.45527 22.49032 22.49723 22.53540 22.56366 22.57300 22.58361 22.60505 22.61789 22.65580 22.73278 22.74015 22.77498 31.49446 41.49235 41.51226 41.51877 41.54451 41.56084</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">1.13247 0.85918 0.95881 0.90772 1.06051 1.05999 1.27835 0.26706 0.25950 0.44895 1.13245 0.85928 0.95095 0.92178 0.92575 1.32203 1.14759 0.15792 0.44866 0.38641 1.13253 0.85915 0.97750 0.85215 1.25487 1.06900 1.05811 0.40678 0.23824 0.38191 1.13240 0.85927 0.94980 0.90349 1.00361 1.15246 1.25815 0.20608 0.35143 0.47145 1.13253 0.85917 0.97412 0.85945 1.26918 1.08394 1.02322 0.40971 0.26433 0.38793 1.15913 0.83109 0.81690 0.71880 0.96298 0.94696 1.18852 0.15559 0.07517 0.43513 1.17443 0.81396 0.74649 0.57555 0.90308 0.69111 0.95785 0.02263 0.00700 0.17483 1.17427 0.81423 0.73200 0.66470 0.82296 0.85952 0.96896 0.07269 0.11462 0.21945 1.17439 0.81416 0.74619 0.61670 0.75899 0.93371 0.90519 0.01446 0.17839 0.13877 1.17450 0.81426 0.79826 0.13948 0.80748 0.87450 0.79281 0.11467 0.08110 0.14818 1.17441 0.81410 0.76788 0.30849 0.80795 0.95797 0.79960 -0.08562 -0.18101 0.20027 1.17433 0.81405 0.74875 0.56546 0.91430 0.94909 0.76841 0.01049 0.15183 0.23864 1.17431 0.81408 0.74604 0.55028 0.93397 0.90693 0.79704 0.05167 0.10664 0.27469 1.17440 0.81395 0.75321 0.58675 0.93829 0.93723 0.72817 0.07074 0.11707 0.22390 1.17440 0.81396 0.75217 0.58449 0.92080 0.95329 0.73178 0.07283 0.15319 0.21770 1.17431 0.81392 0.75192 0.46624 0.88536 0.92713 0.80896 -0.05912 -0.24484 0.23696 1.17436 0.81424 0.74494 0.63811 0.77718 0.96413 0.87450 0.04653 0.16406 0.13060 1.17460 0.81384 0.80277 0.23747 0.90507 0.81277 0.73429 0.06239 0.09834 0.17745 1.17444 0.81422 0.75067 0.59752 0.65949 0.93609 0.97812 0.02954 0.08181 0.19848 1.17454 0.81397 0.76137 0.26553 0.90816 0.79989 0.83003 -0.01471 0.15581 0.11327 1.17422 0.81436 0.72599 0.68262 0.91410 0.87075 0.93555 0.19358 0.13174 0.23137 1.17456 0.81410 0.74486 0.55370 0.92306 0.81113 0.80881 0.16445 0.23667 0.21513 0.51127 0.21650 0.51257 0.23358 0.51229 0.24292 0.51188 0.28919 0.50873 0.27660 0.50577 0.19110 0.51870 0.23683 0.51133 0.21694 0.51012 0.21985 0.50774 0.26239 0.50859 0.27789 0.51293 0.25835 0.51287 0.25822 0.50735 0.28080 0.50872 0.26094 0.50874 0.26104 0.49764 0.22460</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O N C C C C 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="39">-0.232523 -0.252831 -0.230234 -0.288150 -0.263571 -0.290271 -0.066933 -0.443405 -0.280947 0.254770 0.435938 -0.335356 -0.355645 -0.343718 -0.374596 0.239143 -0.328661 0.180998 -0.220389 0.192136 -0.674282 -0.446466 0.272235 0.253842 0.244791 0.198930 0.214668 0.303134 0.244468 0.271728 0.270026 0.229865 0.213517 0.228717 0.228904 0.211850 0.230338 0.230219 0.277763</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">5.66548495e-01 -1.53610496e+00 4.02562643e-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">1.4400 -3.9044 1.0232</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2854</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.7863 -137.8847 -125.9910</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-27.1838 6.6878 -2.2967</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.4343 -14.6641 -2.7703 -27.1838 6.6878 -2.2967</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.1472 -37.0847 -38.1603 16.8714 60.0643 5.0076 24.6060 -3.1831 -15.5661 -14.9698</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13894.3489 -1196.7713 -226.5459 -260.0250 -197.5483 107.0051 2.6467 19.2723 14.8684 -3336.2261 -2867.9331 -228.1620 -63.2982 18.2611 83.1489</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">-1049.3841848</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.914E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.098E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.9620122,-10.9023637,-2.0596486,-20.210488,4.9721921,-1.7075359</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H17N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5665485 -1.536105 0.4025626</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="2.79498649"
                        y3="1.20160519"
                        z3="0.0186867">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005888 -0.000017628 -0.000012543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000511 0.000011443 0.000005508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003532 0.000014580 0.000004861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006247 0.000007650 0.000019833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001405 -0.000002769 0.000000761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007746 -0.000020470 0.000005180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015357 0.000027814 -0.000007443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000018272 0.000035545 -0.000012275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005072 -0.000016884 0.000003379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011758 -0.000019073 0.000000892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008870 0.000004889 -0.000002404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016522 0.000001943 0.000003096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001238 -0.000000974 -0.000002785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008228 -0.000003238 0.000001523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007985 -0.000001332 0.000002220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000014561 0.000006007 -0.000002795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000416 -0.000001218 -0.000004589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011153 -0.000004563 -0.000014498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006713 0.000004933 -0.000017549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003490 -0.000004309 0.000001273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003233 0.000000675 0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001075 -0.000002974 0.000001592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007730 0.000002362 0.000007197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003358 -0.000007285 0.000008229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003838 -0.000006441 0.000004451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003493 -0.000004968 0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002398 -0.000000258 0.000001085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004782 -0.000000869 -0.000000659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001530 -0.000001647 -0.000001173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001013 0.000000948 -0.000000959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001809 0.000000062 -0.000002950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000340 -0.000000336 -0.000001250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000318 -0.000001627 0.000002078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001142 -0.000004246 0.000004476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000254 0.000002123 0.000004636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000087 -0.000000279 0.000000335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000509 0.000000559 0.000000453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000523 0.000000855 0.000000256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000275 0.000001000 -0.000000121</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.41607101"
                        y3="-0.37751928"
                        z3="-0.04986916"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.93549676"
                        y3="2.59304561"
                        z3="0.22396806"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.72413279"
                        y3="0.46718886"
                        z3="0.12167906"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.46555172"
                        y3="-1.85030022"
                        z3="0.17372049"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.72407921"
                        y3="0.21758156"
                        z3="-0.03198698"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.03415125"
                        y3="-0.23683008"
                        z3="-0.3035577"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.66193057"
                        y3="-0.92150529"
                        z3="-0.06688141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.1559055"
                        y3="-0.78591801"
                        z3="0.56847116"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40387537"
                        y3="1.45094273"
                        z3="0.08103891"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.68497591"
                        y3="0.03201205"
                        z3="0.01735426"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.58723995"
                        y3="1.13510938"
                        z3="0.00890626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.20762142"
                        y3="-1.29284748"
                        z3="0.06804023"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.97279347"
                        y3="0.90508751"
                        z3="0.04673738"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.59508404"
                        y3="-1.50721969"
                        z3="0.10475769"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.49569864"
                        y3="-0.4134242"
                        z3="0.09342268"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.57098954"
                        y3="-0.66858043"
                        z3="0.8247069"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.95432468"
                        y3="-0.70083661"
                        z3="0.13340151"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.20383965"
                        y3="0.26877323"
                        z3="0.16020928"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.81260765"
                        y3="-0.31357487"
                        z3="0.13057593"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.83539711"
                        y3="1.65687503"
                        z3="0.14909512"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.87861133"
                        y3="-0.02779496"
                        z3="-0.41586958"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.34178759"
                        y3="-0.27898623"
                        z3="-1.36320052"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.41933886"
                        y3="-1.61907407"
                        z3="-0.88637231"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.63477023"
                        y3="-1.47974611"
                        z3="0.89118476"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.08869177"
                        y3="-1.898387"
                        z3="0.60988227"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.05334966"
                        y3="-0.38437653"
                        z3="1.60024037"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.1959233"
                        y3="2.15341774"
                        z3="-0.01697933"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.5401901"
                        y3="-2.1590333"
                        z3="0.08463497"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.66497905"
                        y3="1.75145022"
                        z3="0.03963164"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.00364135"
                        y3="-2.52229324"
                        z3="0.14439558"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.48172161"
                        y3="-0.08404602"
                        z3="1.76639778"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.58413248"
                        y3="-1.74950015"
                        z3="1.09079919"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.49565761"
                        y3="-0.3379783"
                        z3="-0.71629182"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.45381289"
                        y3="-0.30485021"
                        z3="1.07122204"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.93664287"
                        y3="1.56602313"
                        z3="0.17657095"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.5136823"
                        y3="2.24413515"
                        z3="1.02616655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.55570082"
                        y3="2.21093356"
                        z3="-0.76329443"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.8019928"
                        y3="0.22984133"
                        z3="-0.90249447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.1748999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17NO5/c1-3-9-20-11-14-10-17(16(19)22-14)13-7-5-12(6-8-13)15(18)21-4-2/h1,5-8,14H,4,9-11H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,14,15,12,13,17,8,9,16,11,7,18,10,6,5,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOO1OO1NCCCC3C3C3C3C3C3C3CC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s14s15;s2;s4s5s16;s4;s17;s19;s20;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s19;s19;s21;s21;s21;s22;/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-KIMIK2066</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000032019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H17NO5)]</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="2.79499"
                        y3="1.20161"
                        z3="0.01869"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.41607"
                        y3="-0.37752"
                        z3="-0.04987"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.9355"
                        y3="2.59305"
                        z3="0.22397"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.72413"
                        y3="0.46719"
                        z3="0.12168"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.46555"
                        y3="-1.8503"
                        z3="0.17372"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.72408"
                        y3="0.21758"
                        z3="-0.03199"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.03415"
                        y3="-0.23683"
                        z3="-0.30356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.66193"
                        y3="-0.92151"
                        z3="-0.06688"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.1559"
                        y3="-0.78592"
                        z3="0.56847"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40388"
                        y3="1.45094"
                        z3="0.08104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.68498"
                        y3="0.03201"
                        z3="0.01735"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.58724"
                        y3="1.13511"
                        z3="0.00891"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.20762"
                        y3="-1.29285"
                        z3="0.06804"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.97279"
                        y3="0.90509"
                        z3="0.04674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.59508"
                        y3="-1.50722"
                        z3="0.10476"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4957"
                        y3="-0.41342"
                        z3="0.09342"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.57099"
                        y3="-0.66858"
                        z3="0.82471"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.95433"
                        y3="-0.70084"
                        z3="0.1334"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-7.20384"
                        y3="0.26877"
                        z3="0.16021"/>
                  <atom elementType="C"
                        id="a20"
                        x3="7.81261"
                        y3="-0.31358"
                        z3="0.13058"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.8354"
                        y3="1.65688"
                        z3="0.1491"/>
                  <atom elementType="C"
                        id="a22"
                        x3="8.87861"
                        y3="-0.0278"
                        z3="-0.41587"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.34179"
                        y3="-0.27899"
                        z3="-1.3632"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.41934"
                        y3="-1.61907"
                        z3="-0.88637"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.63477"
                        y3="-1.47975"
                        z3="0.89119"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.08869"
                        y3="-1.89839"
                        z3="0.60988"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.05335"
                        y3="-0.38438"
                        z3="1.60024"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.19592"
                        y3="2.15342"
                        z3="-0.01698"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.54019"
                        y3="-2.15903"
                        z3="0.08464"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.66498"
                        y3="1.75145"
                        z3="0.03963"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.00364"
                        y3="-2.52229"
                        z3="0.1444"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.48172"
                        y3="-0.08405"
                        z3="1.7664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.58413"
                        y3="-1.7495"
                        z3="1.0908"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.49566"
                        y3="-0.33798"
                        z3="-0.71629"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.45381"
                        y3="-0.30485"
                        z3="1.07122"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.93664"
                        y3="1.56602"
                        z3="0.17657"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.51368"
                        y3="2.24413"
                        z3="1.02617"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.5557"
                        y3="2.21093"
                        z3="-0.76329"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.80199"
                        y3="0.22984"
                        z3="-0.90249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C 16 H 17 N 1 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.1748999999998</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/C16H17NO5/c1-3-9-20-11-14-10-17(16(19)22-14)13-7-5-12(6-8-13)15(18)21-4-2/h1,5-8,14H,4,9-11H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,14,15,12,13,17,8,9,16,11,7,18,10,6,5,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOO1OO1NCCCC3C3C3C3C3C3C3CC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s14s15;s2;s4s5s16;s4;s17;s19;s20;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s19;s19;s21;s21;s21;s22;/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-4214.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=000032019-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">000032019</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 14 12 12 12 12 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="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="39">0 0 0 0 0 2 0 0 0 0 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="39">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 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">0.000073 0.000020 0.059328 0.020189</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.473703e-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">1616.8633463135</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="2.794986"
                                 y3="1.201605"
                                 z3="0.018687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.416071"
                                 y3="-0.377519"
                                 z3="-0.049869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.935497"
                                 y3="2.593046"
                                 z3="0.223968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.724133"
                                 y3="0.467189"
                                 z3="0.121679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.465552"
                                 y3="-1.8503"
                                 z3="0.17372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.724079"
                                 y3="0.217582"
                                 z3="-0.031987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.034151"
                                 y3="-0.23683"
                                 z3="-0.303558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.661931"
                                 y3="-0.921505"
                                 z3="-0.066881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.155905"
                                 y3="-0.785918"
                                 z3="0.568471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.403875"
                                 y3="1.450943"
                                 z3="0.081039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.684976"
                                 y3="0.032012"
                                 z3="0.017354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.58724"
                                 y3="1.135109"
                                 z3="0.008906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.207621"
                                 y3="-1.292847"
                                 z3="0.06804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.972793"
                                 y3="0.905088"
                                 z3="0.046737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.595084"
                                 y3="-1.50722"
                                 z3="0.104758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.495699"
                                 y3="-0.413424"
                                 z3="0.093423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.57099"
                                 y3="-0.66858"
                                 z3="0.824707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.954325"
                                 y3="-0.700837"
                                 z3="0.133402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.20384"
                                 y3="0.268773"
                                 z3="0.160209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.812608"
                                 y3="-0.313575"
                                 z3="0.130576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.835397"
                                 y3="1.656875"
                                 z3="0.149095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.878611"
                                 y3="-0.027795"
                                 z3="-0.41587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.341788"
                                 y3="-0.278986"
                                 z3="-1.363201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.419339"
                                 y3="-1.619074"
                                 z3="-0.886372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.63477"
                                 y3="-1.479746"
                                 z3="0.891185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.088692"
                                 y3="-1.898387"
                                 z3="0.609882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.05335"
                                 y3="-0.384377"
                                 z3="1.60024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.195923"
                                 y3="2.153418"
                                 z3="-0.016979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.54019"
                                 y3="-2.159033"
                                 z3="0.084635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.664979"
                                 y3="1.75145"
                                 z3="0.039632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.003641"
                                 y3="-2.522293"
                                 z3="0.144396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.481722"
                                 y3="-0.084046"
                                 z3="1.766398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.584132"
                                 y3="-1.7495"
                                 z3="1.090799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.495658"
                                 y3="-0.337978"
                                 z3="-0.716292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.453813"
                                 y3="-0.30485"
                                 z3="1.071222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.936643"
                                 y3="1.566023"
                                 z3="0.176571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.513682"
                                 y3="2.244135"
                                 z3="1.026167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.555701"
                                 y3="2.210934"
                                 z3="-0.763294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.801993"
                                 y3="0.229841"
                                 z3="-0.902494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.1748999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO5/c1-3-9-20-11-14-10-17(16(19)22-14)13-7-5-12(6-8-13)15(18)21-4-2/h1,5-8,14H,4,9-11H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,14,15,12,13,17,8,9,16,11,7,18,10,6,5,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOO1OO1NCCCC3C3C3C3C3C3C3CC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s14s15;s2;s4s5s16;s4;s17;s19;s20;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.060787 0.000000 2.331512 5.382823 0.000000 8.551337 11.173500 6.991452 0.000000 8.807647 10.983114 7.792257 2.332451 0.000000 2.293365 4.729615 2.398550 6.454871 6.529164 0.000000 1.493364 2.399520 3.562419 8.796818 8.664643 2.369952 0.000000 2.408056 3.793386 3.600607 7.517843 7.191770 1.475908 1.551703 0.000000 2.470751 1.461900 4.680503 9.969205 9.688198 3.625602 1.523241 2.577200 0.000000 1.414654 4.411137 1.242661 7.195688 7.622062 1.412826 2.377876 2.391021 3.579777 0.000000 3.671251 6.115146 3.037683 5.058989 5.140181 1.422078 3.742615 2.534613 4.940331 2.526009 0.000000 4.382741 7.165045 2.921649 4.191983 4.897054 2.487111 4.830849 3.846104 6.081708 3.008608 1.425123 0.000000 4.716523 6.687677 4.440432 4.847627 4.295567 2.454153 4.387013 2.896623 5.410621 3.787937 1.425124 2.458166 0.000000 5.775464 8.486899 4.260909 2.786978 3.717813 3.761080 6.124546 4.982973 7.345069 4.410709 2.448925 1.405026 2.819079 0.000000 6.033075 8.091893 5.412152 3.699936 2.891720 3.743058 5.785231 4.300546 6.805230 4.974230 2.454666 2.829636 1.404406 2.442388 0.000000 6.495123 8.912994 5.356436 2.396288 2.439545 4.268539 6.544289 5.185074 7.675381 5.242313 2.846816 2.459129 2.451393 1.419184 1.416907 0.000000 4.290159 1.477646 6.538950 12.367468 12.111919 5.975414 3.737462 4.995774 2.431473 5.634226 7.334282 8.394971 7.840220 9.703889 9.232473 10.096440 0.000000 7.980242 10.377053 6.748916 1.398938 1.258667 5.754574 8.013862 6.622964 9.121010 6.712645 4.333345 3.837116 3.793750 2.552053 2.493410 1.487210 11.546074 0.000000 10.043243 12.638195 8.464935 1.493448 2.740857 7.930414 10.260954 8.948197 11.415904 8.688875 6.524726 5.685035 6.196918 4.280132 4.939419 3.770963 13.822667 2.449731 0.000000 5.242597 2.404171 7.466714 13.559241 13.366859 7.110260 4.798751 6.183801 3.712996 6.647393 8.505362 9.511605 9.073446 10.854356 10.475949 11.308809 1.466104 12.772805 15.027765 0.000000 10.640927 13.408197 8.821032 2.423539 4.232853 8.681531 11.042558 9.843471 12.244772 9.241817 7.333898 6.271472 7.254988 4.921441 6.121629 4.808557 14.608497 3.722852 1.525062 15.771591 0.000000 6.221797 3.499349 8.388758 14.621016 14.471494 8.167250 5.849275 7.280177 4.883403 7.635788 9.573581 10.538824 10.176768 11.897061 11.580390 12.390788 2.697175 13.860188 16.095498 1.231518 16.808193 0.000000 2.097798 2.457071 4.069141 9.216972 9.077466 2.978441 1.104201 2.217024 2.156646 2.972203 4.268194 5.308263 4.875806 6.577529 6.237781 6.992214 3.920009 8.440573 10.669165 4.713894 11.443953 5.622894 0.000000 3.266155 4.267911 4.382797 7.509850 6.969863 2.141650 2.204062 1.103186 3.209285 3.218871 2.823287 4.174514 2.813938 5.151011 4.136477 5.154725 5.510965 6.519716 8.889236 6.603968 9.871888 7.641615 2.391446 0.000000 3.049098 4.049534 4.185904 7.650892 7.146093 2.136007 2.220477 1.109171 2.634704 3.049358 2.903483 4.242314 2.965078 5.256440 4.302428 5.300489 5.002867 6.678107 9.039506 6.332785 10.003657 7.502652 3.072131 1.795977 0.000000 3.410739 2.123734 5.501322 10.105732 9.564315 4.026157 2.169608 2.702124 1.115267 4.325035 5.183188 6.463704 5.358284 7.618476 6.714240 7.745633 2.778557 9.134403 11.507392 4.075404 12.451350 5.243530 2.659583 3.072822 2.505220 0.000000 2.569072 2.140074 4.525503 9.925245 9.736189 3.756403 2.164482 2.964234 1.111890 3.563157 5.013047 6.054539 5.554347 7.310457 6.906440 7.698018 2.649667 9.131811 11.367701 4.036948 12.149685 5.241659 3.049493 3.826974 2.748112 1.809498 0.000000 4.102996 7.079914 2.189584 4.833971 5.856266 2.726553 4.867128 4.198210 6.133882 2.694815 2.182340 1.091216 3.447333 2.172477 3.920809 3.448164 8.306446 4.721755 6.299075 9.341384 6.660086 10.315670 5.321628 4.671952 4.694408 6.688590 6.050675 0.000000 4.735149 6.218435 4.977883 5.811341 4.935833 2.694490 4.076944 2.530567 4.916589 4.100162 2.196854 3.457372 1.093626 3.912522 2.155888 3.432530 7.303290 4.649011 7.092544 8.554359 8.233186 9.669876 4.549787 2.252591 2.417107 4.665873 5.152385 4.363204 0.000000 6.483357 9.327700 4.680453 2.428204 4.028976 4.649915 6.996383 5.960873 8.239183 5.077923 3.440550 2.167445 3.912437 1.093389 3.430430 2.172148 10.547414 2.772168 3.838803 11.662230 4.172926 12.677336 7.428687 6.169944 6.265230 8.588708 8.159035 2.502203 5.005818 0.000000 6.892554 8.690762 6.456766 4.042103 2.552144 4.629678 6.471394 4.937076 7.379291 5.934376 3.452075 3.924428 2.177856 3.428911 1.094926 2.166114 9.776126 2.668893 5.043012 11.039469 6.388375 12.154190 6.897082 4.630447 4.812427 7.134923 7.516069 5.015592 2.490807 4.325878 0.000000 4.277782 2.126162 6.348742 12.328498 12.181693 6.039505 4.024153 5.224235 2.708704 5.566072 7.377953 8.347650 7.966908 9.660408 9.336749 10.122068 1.111949 11.568504 13.784010 2.121286 14.512973 3.241995 4.437519 5.917873 5.119269 3.218067 2.452508 8.193468 7.512732 10.454966 9.927137 0.000000 4.920983 2.132562 7.177477 12.543775 12.084953 6.282538 4.103019 5.123852 2.664133 6.172318 7.560820 8.732856 7.871847 9.973551 9.235203 10.216793 1.113268 11.625502 13.965944 2.119684 14.846313 3.240209 4.324040 5.531844 4.960725 2.545716 2.920265 8.774349 7.206667 10.881447 9.665313 1.800183 0.000000 10.431101 12.928976 8.975487 2.118677 2.683388 8.266861 10.538380 9.199113 11.730737 9.112500 6.860067 6.132316 6.408304 4.752235 5.104594 4.081789 14.154666 2.704075 1.105241 15.331692 2.200853 16.379962 10.856897 9.008180 9.340896 11.763961 11.779137 6.810489 7.234380 4.428457 5.068553 14.198429 14.265289 0.000000 10.412258 12.918825 8.916062 2.118837 2.673407 8.268490 10.577903 9.207189 11.630552 9.084157 6.858664 6.133407 6.402923 4.753216 5.097744 4.078547 14.031684 2.698843 1.105203 15.295375 2.200975 16.402325 11.066711 9.181078 9.165977 11.661116 11.519591 6.810907 7.225616 4.432585 5.057676 13.954611 14.112098 1.788311 0.000000 11.738349 14.485477 9.925531 3.395684 4.870292 9.756605 12.115309 10.889299 13.307893 10.341600 8.394555 7.363934 8.241523 6.001766 7.047365 5.790423 15.681206 4.582507 2.164655 16.854448 1.105329 17.896215 12.511388 10.886738 11.024616 13.485149 13.212525 7.765387 9.186126 5.276701 7.205267 15.587696 15.897263 2.549287 2.549382 0.000000 10.410116 13.236670 8.494344 2.679202 4.656812 8.549112 10.916966 9.767697 12.065238 9.002513 7.248615 6.114530 7.293467 4.834460 6.254140 4.906813 14.384105 4.002524 2.178977 15.564033 1.103463 16.611695 11.398090 9.918722 9.878243 12.326754 11.875810 6.403941 8.300841 4.003561 6.620938 14.207030 14.652701 3.115092 2.550086 1.790661 0.000000 10.429140 13.246733 8.556935 2.679266 4.662654 8.547691 10.878781 9.760221 12.162090 9.031306 7.250102 6.113609 7.298337 4.833677 6.259865 4.909668 14.504370 4.006199 2.179140 15.599906 1.103479 16.589732 11.194412 9.758865 10.041074 12.424332 12.128149 6.403676 8.308609 3.999192 6.629373 14.446990 14.800594 2.550052 3.115285 1.790602 1.790262 0.000000 7.133796 4.509120 9.244912 15.561679 15.446137 9.119564 6.810300 8.263441 5.922315 8.543232 10.529092 11.461448 11.156707 12.827788 12.558641 13.350440 3.772236 14.821881 17.039050 2.306553 17.726246 1.075088 6.496569 8.584150 8.534841 6.281596 6.299828 11.199930 10.660295 13.585368 13.139805 4.271500 4.271491 17.307970 17.376544 18.817179 17.538806 17.470937 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H17NO5</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="2.858198"
                                 y3="1.240802"
                                 z3="-0.048798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.521424"
                                 y3="-0.26343"
                                 z3="-0.162534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.96134"
                                 y3="2.57405"
                                 z3="0.196819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.63776"
                                 y3="0.271638"
                                 z3="0.020267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.316072"
                                 y3="-2.038445"
                                 z3="0.001195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.814934"
                                 y3="0.202732"
                                 z3="-0.13251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.136674"
                                 y3="-0.179955"
                                 z3="-0.414909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.783532"
                                 y3="-0.908751"
                                 z3="-0.201258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.272574"
                                 y3="-0.724903"
                                 z3="0.441261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.460773"
                                 y3="1.45009"
                                 z3="0.019374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.588557"
                                 y3="-0.022607"
                                 z3="-0.090771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.520577"
                                 y3="1.055224"
                                 z3="-0.066406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.074885"
                                 y3="-1.362152"
                                 z3="-0.081634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.899356"
                                 y3="0.786467"
                                 z3="-0.037511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.4560"
                                 y3="-1.615292"
                                 z3="-0.053372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.386117"
                                 y3="-0.54662"
                                 z3="-0.032177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.683435"
                                 y3="-0.549744"
                                 z3="0.704179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.836377"
                                 y3="-0.874778"
                                 z3="-0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.111521"
                                 y3="0.031871"
                                 z3="0.050711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.915237"
                                 y3="-0.139787"
                                 z3="0.022959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.78071"
                                 y3="1.401926"
                                 z3="0.081552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="8.973308"
                                 y3="0.191661"
                                 z3="-0.513012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.445853"
                                 y3="-0.181004"
                                 z3="-1.474941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.560454"
                                 y3="-1.587063"
                                 z3="-1.04218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.771153"
                                 y3="-1.496812"
                                 z3="0.73911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.235718"
                                 y3="-1.839538"
                                 z3="0.448275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.158608"
                                 y3="-0.358324"
                                 z3="1.48478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.157176"
                                 y3="2.084134"
                                 z3="-0.060376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.384078"
                                 y3="-2.209924"
                                 z3="-0.090864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.614373"
                                 y3="1.613465"
                                 z3="-0.01944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.836729"
                                 y3="-2.641863"
                                 z3="-0.045578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.577802"
                                 y3="0.002814"
                                 z3="1.66332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.725936"
                                 y3="-1.637597"
                                 z3="0.936846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.386257"
                                 y3="-0.555282"
                                 z3="-0.84446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.346187"
                                 y3="-0.576181"
                                 z3="0.94328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.87908"
                                 y3="1.280288"
                                 z3="0.104762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.475557"
                                 y3="1.970402"
                                 z3="0.976732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.515798"
                                 y3="1.991283"
                                 z3="-0.812956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.88955"
                                 y3="0.489257"
                                 z3="-0.990245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 17 N 1 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.1748999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H17NO5/c1-3-9-20-11-14-10-17(16(19)22-14)13-7-5-12(6-8-13)15(18)21-4-2/h1,5-8,14H,4,9-11H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,14,15,12,13,17,8,9,16,11,7,18,10,6,5,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOO1OO1NCCCC3C3C3C3C3C3C3CC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s14s15;s2;s4s5s16;s4;s17;s19;s20;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1843568 0.0740561 0.0702777</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= 13861 NPrTT= 71389 LenC2= 10371 LenP2D= 32519.</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= 254 RedAO= T EigKep= 5.58D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 230 231 231 231 231 MxSgAt= 39 MxSgA2= 39.</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">-1048.96720717395</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.74817042171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.219036752240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.22911644077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.480946019059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.28831315097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059196710199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.37133808139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083024930417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38199541081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010657329428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38382597503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001830564216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38409461466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000268639633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38412482307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030208412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38412922313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004400057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38418961182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060388687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38419110955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001497732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38419034178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000767773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38419142414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001082359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38419145546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38419145725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38419145730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.38419145734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1049.38419146</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">1.044421913655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.684430552756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.973761101330e+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">IVT=      215644 IEndB=      215644 NGot=   402653184 MDV=   402518951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518951 LenY=   402453994</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">Fock matrices will be formed incrementally for  20 cycles.</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652536 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 6.03D+02 1.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.17D+02 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.06D+00 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 4.83D-04 2.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 6.62D-08 3.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.64D-12 2.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.49D-15 3.09D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 568 with 120 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 211.79 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">350.087 11.271 177.221 -12.028 -1.204 108.077</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">515.926 41.165 381.482 -31.563 -1.703 177.544</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">PT3439.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon May  1 03:43:47 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.81536 -18.80113 -18.78890 -18.76505 -18.75373 -14.07440 -10.06188 -10.02435 -9.99469 -9.98786 -9.97958 -9.97740 -9.97668 -9.95493 -9.92760 -9.92653 -9.92482 -9.92240 -9.91943 -9.91890 -9.91385 -9.89508 -1.03208 -1.00105 -0.96276 -0.95313 -0.92307 -0.89858 -0.79268 -0.75414 -0.72306 -0.71321 -0.69563 -0.69232 -0.66334 -0.63177 -0.62174 -0.58955 -0.57604 -0.56099 -0.53451 -0.51317 -0.50598 -0.49457 -0.48886 -0.47367 -0.46327 -0.46058 -0.44597 -0.43822 -0.43327 -0.42129 -0.40938 -0.40263 -0.39715 -0.39394 -0.39290 -0.38815 -0.38218 -0.37698 -0.37464 -0.36455 -0.35075 -0.34195 -0.34103 -0.32313 -0.31872 -0.31796 -0.30117 -0.29756 -0.27961 -0.26348 -0.25868 -0.25338 -0.25326 -0.24416 -0.24082 -0.22878 -0.22447 -0.21141</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="174">-0.08612 -0.05092 -0.03153 -0.02909 -0.00125 0.01256 0.01867 0.04354 0.05338 0.05598 0.07185 0.08323 0.08931 0.09073 0.09490 0.10167 0.10320 0.10402 0.10767 0.11263 0.12034 0.13304 0.14829 0.15004 0.15507 0.15918 0.16400 0.16574 0.16896 0.17204 0.17743 0.18412 0.19006 0.19388 0.19897 0.20520 0.21325 0.21387 0.21735 0.22352 0.23582 0.23876 0.24684 0.25039 0.25817 0.26182 0.26755 0.27100 0.27389 0.28552 0.28768 0.28899 0.29534 0.29891 0.30429 0.30883 0.31361 0.32063 0.33035 0.33165 0.33863 0.34502 0.34718 0.35159 0.36223 0.36851 0.37775 0.38427 0.38627 0.39094 0.39706 0.41196 0.41517 0.42307 0.42710 0.43768 0.44152 0.44440 0.45677 0.46562 0.48015 0.48720 0.49264 0.49915 0.51401 0.51728 0.53130 0.54818 0.55792 0.58599 0.60863 0.62170 0.64619 0.65161 0.67737 0.69133 0.70681 0.72453 0.73334 0.74983 0.76619 0.78191 0.80256 0.82467 0.82931 0.83179 0.84128 0.84810 0.85762 0.86217 0.86649 0.87456 0.88417 0.90681 0.90880 0.92253 0.92653 0.93686 0.94366 0.95110 0.97520 0.99554 0.99982 1.01696 1.02868 1.04171 1.04976 1.05776 1.06495 1.06804 1.08036 1.08230 1.10534 1.13595 1.15694 1.18640 1.20770 1.23467 1.25266 1.27113 1.27568 1.30445 1.32168 1.33211 1.37574 1.46087 1.49303 1.66859 1.67699 1.72616 1.75687 1.76586 22.26388 22.34898 22.37965 22.45527 22.49032 22.49723 22.53540 22.56366 22.57300 22.58361 22.60505 22.61788 22.65580 22.73277 22.74015 22.77498 31.49446 41.49234 41.51226 41.51877 41.54451 41.56085</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O N C C C C 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="39">-0.232525 -0.252830 -0.230235 -0.288139 -0.263566 -0.290352 -0.066970 -0.443392 -0.280925 0.254791 0.436018 -0.335375 -0.355640 -0.343667 -0.374619 0.239111 -0.328662 0.180982 -0.220409 0.192141 -0.674274 -0.446470 0.272236 0.253836 0.244803 0.198931 0.214655 0.303138 0.244465 0.271719 0.270035 0.229865 0.213518 0.228726 0.228912 0.211844 0.230339 0.230218 0.277765</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.232525 -0.252830 -0.230235 -0.288139 -0.263566 -0.290352 0.205267 0.055248 0.132661 0.254791 0.436018 -0.032237 -0.111175 -0.071948 -0.104585 0.239111 0.114721 0.180982 0.237228 0.192141 -0.001873 -0.168705</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">6.08147612e-01 -1.53172245e+00 3.55709729e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.50087077e+02 1.12713274e+01 1.77220832e+02 -1.20277247e+01 -1.20437443e+00 1.08076578e+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">-5.5479 -2.5272 -0.0006 -0.0002 0.0008 7.1484 11.9599 22.8996 34.1756</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">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|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="111">11.6989 22.8919 34.1042 48.1857 55.5413 60.1622 70.2380 80.1944 100.4244 105.6346 112.0756 132.9692 159.9560 195.2598 202.5838 216.6169 243.3961 247.9564 286.8801 315.4362 319.2774 333.9293 353.5559 367.6668 415.0001 441.9450 456.6851 501.3538 517.3490 535.8984 570.0064 630.2617 637.7543 657.5479 674.8315 678.3041 680.4658 682.6119 737.7557 756.5029 796.6985 799.2034 831.2146 846.7167 850.6351 872.5500 901.6555 929.4146 938.7296 970.7213 981.9284 989.4747 1003.8182 1004.4081 1023.9708 1044.5024 1049.1382 1065.5294 1073.1863 1084.9998 1112.6776 1126.2317 1129.5162 1136.2762 1174.4024 1192.7702 1194.3116 1202.3005 1220.5139 1248.8138 1257.0758 1288.2912 1315.8234 1317.2119 1319.8818 1346.8576 1360.6672 1365.8429 1386.9498 1401.3695 1409.1601 1429.7822 1454.7431 1462.9250 1468.2800 1474.1552 1486.7376 1490.8342 1509.3679 1569.3333 1613.6516 1622.3271 1698.5853 2157.1953 2908.6820 2922.8945 2967.4218 2968.0663 2978.5246 2995.7388 3009.2336 3042.4827 3061.9413 3067.0642 3092.2206 3107.0812 3148.8871 3168.2527 3171.3010 3195.1579 3426.6089</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.7111 5.4432 3.5733 3.4107 3.5621 3.4328 4.3542 4.6033 4.7267 5.4531 3.4701 3.7527 3.9333 5.3736 5.0460 2.8772 6.2195 1.3836 4.7754 3.7527 3.6781 5.9402 3.7690 7.7425 2.9756 4.5021 3.5247 6.0335 3.1240 6.3605 5.2514 7.0288 1.2304 4.9730 6.8960 4.7086 6.7479 1.2968 6.3235 4.5155 4.9022 1.1269 1.4616 3.8871 4.1487 1.4998 7.2653 7.0416 1.7946 3.0500 1.3720 1.6751 3.3453 1.3504 2.3058 4.6826 2.9073 5.8680 3.3673 3.3186 2.2108 1.9026 1.6964 1.4703 3.4081 1.1364 1.2051 1.0803 1.1571 1.1318 2.9494 1.4160 1.4119 1.2830 1.5446 1.5418 1.4294 2.4054 3.7188 1.2722 1.5573 3.6096 1.0931 1.0405 1.0754 1.0611 1.0731 1.1175 2.5748 7.7933 10.7980 6.2156 11.9351 6.0058 1.0596 1.0559 1.0836 1.0839 1.1001 1.0358 1.0582 1.0903 1.0955 1.1066 1.0985 1.1025 1.0876 1.0952 1.0912 1.0956 1.1610</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0005 0.0017 0.0024 0.0047 0.0065 0.0073 0.0127 0.0174 0.0281 0.0359 0.0257 0.0391 0.0593 0.1207 0.1220 0.0795 0.2171 0.0501 0.2316 0.2200 0.2209 0.3903 0.2776 0.6167 0.3019 0.5181 0.4331 0.8935 0.4926 1.0762 1.0053 1.6450 0.2948 1.2668 1.8503 1.2764 1.8409 0.3560 2.0278 1.5226 1.8333 0.4241 0.5950 1.6419 1.7687 0.6728 3.4800 3.5838 0.9317 1.6933 0.7794 0.9663 1.9861 0.8027 1.4245 3.0099 1.8854 3.9253 2.2850 2.3018 1.6126 1.4219 1.2751 1.1185 2.7694 0.9525 1.0127 0.9200 1.0155 1.0400 2.7461 1.3846 1.4403 1.3116 1.5854 1.6478 1.5593 2.6439 4.2148 1.4720 1.8219 4.3476 1.3629 1.3120 1.3660 1.3586 1.3975 1.4634 3.4560 11.3084 16.5659 9.6385 20.2886 16.4665 5.2817 5.3148 5.6216 5.6257 5.7502 5.4771 5.6456 5.9464 6.0513 6.1329 6.1886 6.2710 6.3536 6.4772 6.4656 6.5902 8.0321</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.3167 0.1682 4.4074 1.9466 1.1610 2.6619 1.8455 1.0814 3.0162 8.5493 3.1652 2.0384 1.4091 2.4341 4.5856 0.8822 2.2966 1.8014 5.8854 2.8049 3.5278 0.2401 10.2884 13.5170 0.0944 4.7946 1.5472 6.3987 10.8339 4.7162 2.9783 0.9030 73.2252 11.2990 16.5250 21.1135 0.9974 64.2837 5.8381 16.0418 5.4628 2.1344 16.4119 11.7089 8.9724 49.6446 35.8774 188.0659 4.3358 3.9403 2.2444 4.6735 14.4851 0.5692 25.5572 314.5065 234.0714 484.4981 51.1087 23.1867 2.9117 39.7708 13.9205 5.6535 228.6510 111.9107 60.9850 7.3416 14.7611 0.1747 357.2868 2.6265 72.7564 32.3188 168.3615 12.5073 5.7575 140.5545 69.4470 20.1976 1.8208 23.6721 7.0793 12.1784 5.0560 5.0617 24.9168 59.8600 128.8460 13.6559 284.7398 177.8708 357.0712 2.5425 50.1694 61.8721 26.4409 55.9506 20.8268 22.6732 23.9783 5.3303 28.5666 8.9932 33.5277 44.9303 5.6445 14.2530 1.9933 3.0277 64.6794</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 8 8 7 6 6 6 6 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>
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                        x3="-8.936643"
                        y3="1.566023"
                        z3="0.176571"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.513682"
                        y3="2.244135"
                        z3="1.026167"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.555701"
                        y3="2.210934"
                        z3="-0.763294"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.801993"
                        y3="0.229841"
                        z3="-0.902494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.1748999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H17NO5/c1-3-9-20-11-14-10-17(16(19)22-14)13-7-5-12(6-8-13)15(18)21-4-2/h1,5-8,14H,4,9-11H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,14,15,12,13,17,8,9,16,11,7,18,10,6,5,3,2,4,1/E:(5,6)(7,8)/CRV:1.2,3.2,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOO1OO1NCCCC3C3C3C3C3C3C3CC3CC2CC2HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s6s7;s2s7;s1s3s6;s6;s11;s11;s12;s13;s14s15;s2;s4s5s16;s4;s17;s19;s20;s7;s8;s8;s9;s9;s12;s13;s14;s15;s17;s17;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
